N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

C19H18N4O2S3 — CID 3169058

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESCc1sc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCC4)c(C#N)c1C
InChIInChI=1S/C19H18N4O2S3/c1-9-10(2)27-16(12(9)7-20)21-14(24)8-26-19-22-17-15(18(25)23(19)3)11-5-4-6-13(11)28-17/h4-6,8H2,1-3H3,(H,21,24)
InChIKeyPQBWVJRYZBNLQH-UHFFFAOYSA-N
MW430.58 g/mol
LogP3.76
Rot. Bonds4

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (PubChem CID 3169058) has the molecular formula C19H18N4O2S3 and a molecular weight of 430.58 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
PubChem CID3169058
Molecular FormulaC19H18N4O2S3
Molecular Weight430.58 g/mol
Exact Mass430.06
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESCc1sc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCC4)c(C#N)c1C
InChIInChI=1S/C19H18N4O2S3/c1-9-10(2)27-16(12(9)7-20)21-14(24)8-26-19-22-17-15(18(25)23(19)3)11-5-4-6-13(11)28-17/h4-6,8H2,1-3H3,(H,21,24)
InChIKeyPQBWVJRYZBNLQH-UHFFFAOYSA-N
XLogP3.76
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(5-chloro-2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 112776377
N-carbamoyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491367
2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 29458876
N-(2,4-dimethylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7739203
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
N-(4-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1176461
N-(3-chloro-4-cyanophenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3991649
N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7739041
N-(2,6-diethylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949413
N-(3-chloro-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949396
N-cyclopropyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2706259
ethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 46667637

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (CID 3169058) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is Cc1sc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCC4)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The InChIKey is PQBWVJRYZBNLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S3/c1-9-10(2)27-16(12(9)7-20)21-14(24)8-26-19-22-17-15(18(25)23(19)3)11-5-4-6-13(11)28-17/h4-6,8H2,1-3H3,(H,21,24).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide has a molecular weight of 430.58 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is sourced from PubChem (CID 3169058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).