4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide

C14H14N2OS3 — CID 2819420

IUPAC4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide
SMILESCSc1sc(C(=O)NC(C)C)c(-c2cccs2)c1C#N
InChIInChI=1S/C14H14N2OS3/c1-8(2)16-13(17)12-11(10-5-4-6-19-10)9(7-15)14(18-3)20-12/h4-6,8H,1-3H3,(H,16,17)
InChIKeyPHFUQBVTRNPUBQ-UHFFFAOYSA-N
MW322.48 g/mol
LogP4.21
Rot. Bonds4

About 4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide

4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide (PubChem CID 2819420) has the molecular formula C14H14N2OS3 and a molecular weight of 322.48 g/mol. Its IUPAC name is 4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide
PubChem CID2819420
Molecular FormulaC14H14N2OS3
Molecular Weight322.48 g/mol
Exact Mass322.03
IUPAC Name4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide
SMILESCSc1sc(C(=O)NC(C)C)c(-c2cccs2)c1C#N
InChIInChI=1S/C14H14N2OS3/c1-8(2)16-13(17)12-11(10-5-4-6-19-10)9(7-15)14(18-3)20-12/h4-6,8H,1-3H3,(H,16,17)
InChIKeyPHFUQBVTRNPUBQ-UHFFFAOYSA-N
XLogP4.21
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide?
The IUPAC name of 4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide (CID 2819420) is 4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide?
The canonical SMILES for 4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide is CSc1sc(C(=O)NC(C)C)c(-c2cccs2)c1C#N.
What is the InChIKey of 4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide?
The InChIKey is PHFUQBVTRNPUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS3/c1-8(2)16-13(17)12-11(10-5-4-6-19-10)9(7-15)14(18-3)20-12/h4-6,8H,1-3H3,(H,16,17).
What are the key properties of 4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide?
4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide has a molecular weight of 322.48 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-methylsulfanyl-N-propan-2-yl-3-thiophen-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 2819420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).