3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide

C18H13ClN2OS3 — CID 2819273

IUPAC3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESCSc1sc(C(=O)NCc2cccs2)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C18H13ClN2OS3/c1-23-18-14(9-20)15(11-4-6-12(19)7-5-11)16(25-18)17(22)21-10-13-3-2-8-24-13/h2-8H,10H2,1H3,(H,21,22)
InChIKeyMVJZYSWRTVNWOD-UHFFFAOYSA-N
MW404.97 g/mol
LogP5.65
Rot. Bonds5

About 3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide

3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 2819273) has the molecular formula C18H13ClN2OS3 and a molecular weight of 404.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
PubChem CID2819273
Molecular FormulaC18H13ClN2OS3
Molecular Weight404.97 g/mol
Exact Mass403.99
IUPAC Name3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESCSc1sc(C(=O)NCc2cccs2)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C18H13ClN2OS3/c1-23-18-14(9-20)15(11-4-6-12(19)7-5-11)16(25-18)17(22)21-10-13-3-2-8-24-13/h2-8H,10H2,1H3,(H,21,22)
InChIKeyMVJZYSWRTVNWOD-UHFFFAOYSA-N
XLogP5.65
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.97
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (CID 2819273) is 3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is CSc1sc(C(=O)NCc2cccs2)c(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is MVJZYSWRTVNWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2OS3/c1-23-18-14(9-20)15(11-4-6-12(19)7-5-11)16(25-18)17(22)21-10-13-3-2-8-24-13/h2-8H,10H2,1H3,(H,21,22).
What are the key properties of 3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 404.97 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-cyano-5-methylsulfanyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 2819273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).