methyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate

C15H13N3O3S2 — CID 11837298

IUPACmethyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C15H13N3O3S2/c1-21-14(20)13-11(6-7-22-13)16-12(19)8-23-15-17-9-4-2-3-5-10(9)18-15/h2-7H,8H2,1H3,(H,16,19)(H,17,18)
InChIKeyNFDKUJXAEMZAKG-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.14
Rot. Bonds5

About methyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 11837298) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
PubChem CID11837298
Molecular FormulaC15H13N3O3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC Namemethyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C15H13N3O3S2/c1-21-14(20)13-11(6-7-22-13)16-12(19)8-23-15-17-9-4-2-3-5-10(9)18-15/h2-7H,8H2,1H3,(H,16,19)(H,17,18)
InChIKeyNFDKUJXAEMZAKG-UHFFFAOYSA-N
XLogP3.14
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate (CID 11837298) is methyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of methyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is NFDKUJXAEMZAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c1-21-14(20)13-11(6-7-22-13)16-12(19)8-23-15-17-9-4-2-3-5-10(9)18-15/h2-7H,8H2,1H3,(H,16,19)(H,17,18).
What are the key properties of methyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 11837298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).