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Chemical ID: 5442606

Chemical ID:

5442606

Name [?]:

ethyl 8-(1-methylpyrrol-2-yl)-9-oxo-7-thia-10-azabicyclo[4.4.0]deca-2,4,11-triene-8-carboxylate

SMILES [?]:

CCOC(=O)C1(C(=O)Nc2ccccc2S1)c3cccn3C

InChi [?]:

InChI=1/C16H16N2O3S/c1-3-21-15(20)16(13-9-6-10-18(13)2)14(19)17-11-7-4-5-8-12(11)22-16/h4-10H,3H2,1-2H3,(H,17,19)

InChi Info:

AuxInfo=1/1/N:1,22,2,12,13,19,11,14,18,20,10,15,17,7,4,6,9,21,8,5,3,16/rA:22cCCOCOCCONCCCCCCSCCCCNC/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s6s15;s6;d17;s18;d19;s17s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆N₂O₃S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	9.42847
Area:	482.747
Solvation:	-2.64021
Coulombic:	-48.2855

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	316.376
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.4
LogP (Chemaxon):	2.43

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value