methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate

C14H12ClNO3S2 — CID 700464

IUPACmethyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO3S2/c1-19-14(18)13-11(6-7-20-13)16-12(17)8-21-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyUOZNOXMWCRKJFD-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.92
Rot. Bonds5

About methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 700464) has the molecular formula C14H12ClNO3S2 and a molecular weight of 341.84 g/mol. Its IUPAC name is methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID700464
Molecular FormulaC14H12ClNO3S2
Molecular Weight341.84 g/mol
Exact Mass340.99
IUPAC Namemethyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO3S2/c1-19-14(18)13-11(6-7-20-13)16-12(17)8-21-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyUOZNOXMWCRKJFD-UHFFFAOYSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate (CID 700464) is methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is UOZNOXMWCRKJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S2/c1-19-14(18)13-11(6-7-20-13)16-12(17)8-21-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 341.84 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 700464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).