ethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate

C16H15N3O3S2 — CID 1086351

IUPACethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C
InChIInChI=1S/C16H15N3O3S2/c1-3-22-16(21)14-10(2)11(8-17)15(24-14)19-12(20)9-23-13-6-4-5-7-18-13/h4-7H,3,9H2,1-2H3,(H,19,20)
InChIKeySMRXUTBKXYRPDQ-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.23
Rot. Bonds6

About ethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate (PubChem CID 1086351) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
PubChem CID1086351
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Nameethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C
InChIInChI=1S/C16H15N3O3S2/c1-3-22-16(21)14-10(2)11(8-17)15(24-14)19-12(20)9-23-13-6-4-5-7-18-13/h4-7H,3,9H2,1-2H3,(H,19,20)
InChIKeySMRXUTBKXYRPDQ-UHFFFAOYSA-N
XLogP3.23
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate (CID 1086351) is ethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate?
The InChIKey is SMRXUTBKXYRPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-3-22-16(21)14-10(2)11(8-17)15(24-14)19-12(20)9-23-13-6-4-5-7-18-13/h4-7H,3,9H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 1086351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).