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Chemical ID: 4322383

CCOC(=O)c1c(c(sc1NC(=O)Cn2c(c(c(n2)C)[N+](=O)[O-])C)C)C

Chemical ID:

4322383

Name [?]:

ethyl 2-[2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)acetyl]amino-4,5-dimethyl-thiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(c(sc1NC(=O)Cn2c(c(c(n2)C)[N+](=O)[O-])C)C)C

InChi [?]:

InChI=1/C16H20N4O5S/c1-6-25-16(22)13-8(2)11(5)26-15(13)17-12(21)7-19-10(4)14(20(23)24)9(3)18-19/h6-7H2,1-5H3,(H,17,21)

InChi Info:

AuxInfo=1/1/N:1,26,20,24,25,2,14,7,18,16,8,12,6,17,10,4,11,19,15,21,13,5,22,23,3,9/E:(23,24)/CRV:20.5/rA:26nCCOCOCCCSCNCOCNCCCNCN+OO-CCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;s15;d16;s17;s15d18;s18;s17;d21;s21;s16;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₀N₄O₅S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	6.73405
Area:	608.773
Solvation:	-8.48528
Coulombic:	-56.5293

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	380.42
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	1.94
LogP (Chemaxon):	2.14

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value