methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

C16H13ClN2O3S2 — CID 3627319

IUPACmethyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2ccc(Cl)cc2)c(C#N)c1C
InChIInChI=1S/C16H13ClN2O3S2/c1-9-12(7-18)15(24-14(9)16(21)22-2)19-13(20)8-23-11-5-3-10(17)4-6-11/h3-6H,8H2,1-2H3,(H,19,20)
InChIKeyVXLZJEQHESCSOH-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.10
Rot. Bonds5

About methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 3627319) has the molecular formula C16H13ClN2O3S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID3627319
Molecular FormulaC16H13ClN2O3S2
Molecular Weight380.88 g/mol
Exact Mass380.01
IUPAC Namemethyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2ccc(Cl)cc2)c(C#N)c1C
InChIInChI=1S/C16H13ClN2O3S2/c1-9-12(7-18)15(24-14(9)16(21)22-2)19-13(20)8-23-11-5-3-10(17)4-6-11/h3-6H,8H2,1-2H3,(H,19,20)
InChIKeyVXLZJEQHESCSOH-UHFFFAOYSA-N
XLogP4.10
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 51409061
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 28698045
methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 67477527
methyl 4-cyano-3-methyl-5-(nonanoylamino)thiophene-2-carboxylate
CID 4586360
methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate
CID 3554452
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide
CID 3900815
ethyl 4-cyano-3-methyl-5-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 2198264
methyl 4-cyano-3-methyl-5-[(2-naphthalen-1-ylacetyl)amino]thiophene-2-carboxylate
CID 44918890
methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate
CID 7545545
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 3255202

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 3627319) is methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)CSc2ccc(Cl)cc2)c(C#N)c1C.
What is the InChIKey of methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is VXLZJEQHESCSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S2/c1-9-12(7-18)15(24-14(9)16(21)22-2)19-13(20)8-23-11-5-3-10(17)4-6-11/h3-6H,8H2,1-2H3,(H,19,20).
What are the key properties of methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 380.88 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 3627319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).