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Chemical ID: 6138728

CCOC(=O)c1c(c(sc1NC2=NS(=O)(=O)c3c2cccc3)C(=O)OCC)C

Chemical ID:

6138728

Name [?]:

diethyl 5-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-3-methyl-thiophene-2,4-dicarboxylate

SMILES [?]:

CCOC(=O)c1c(c(sc1NC2=NS(=O)(=O)c3c2cccc3)C(=O)OCC)C

InChi [?]:

InChI=1/C18H18N2O6S2/c1-4-25-17(21)13-10(3)14(18(22)26-5-2)27-16(13)19-15-11-8-6-7-9-12(11)28(23,24)20-15/h6-9H,4-5H2,1-3H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,27,28,2,26,20,21,19,22,7,18,17,6,8,12,10,4,23,11,13,5,24,15,16,3,25,9,14/E:(23,24)/CRV:28.6/rA:28nCCOCOCCCSCNCNSOOCCCCCCCOOCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s13;d14;d14;s14;s12s17;d18;s19;d20;d17s21;s8;d23;s23;s25;s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₂O₆S₂
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8585
Area:	627.262
Solvation:	-3.82305
Coulombic:	-57.2083

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	422.477
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.88
LogP (Chemaxon):	2.98

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value