thiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate

C15H13N3O4S — CID 15723780

IUPACthiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)Nc1nc2ccc(C(=O)OCc3cccs3)cc2[nH]1
InChIInChI=1S/C15H13N3O4S/c1-21-15(20)18-14-16-11-5-4-9(7-12(11)17-14)13(19)22-8-10-3-2-6-23-10/h2-7H,8H2,1H3,(H2,16,17,18,20)
InChIKeyYQCHLDFBSAPVJE-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.16
Rot. Bonds4

About thiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate

thiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate (PubChem CID 15723780) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is thiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
PubChem CID15723780
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Namethiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)Nc1nc2ccc(C(=O)OCc3cccs3)cc2[nH]1
InChIInChI=1S/C15H13N3O4S/c1-21-15(20)18-14-16-11-5-4-9(7-12(11)17-14)13(19)22-8-10-3-2-6-23-10/h2-7H,8H2,1H3,(H2,16,17,18,20)
InChIKeyYQCHLDFBSAPVJE-UHFFFAOYSA-N
XLogP3.16
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The IUPAC name of thiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate (CID 15723780) is thiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate is COC(=O)Nc1nc2ccc(C(=O)OCc3cccs3)cc2[nH]1.
What is the InChIKey of thiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The InChIKey is YQCHLDFBSAPVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-21-15(20)18-14-16-11-5-4-9(7-12(11)17-14)13(19)22-8-10-3-2-6-23-10/h2-7H,8H2,1H3,(H2,16,17,18,20).
What are the key properties of thiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
thiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 15723780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).