methyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate

C28H22N6O6S2 — CID 70253995

IUPACmethyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1.COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1
InChIInChI=1S/2C14H11N3O3S/c2*1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2*2-7H,1H3,(H2,15,16,17,19)
InChIKeyPPIZYGDFTJCWRP-UHFFFAOYSA-N
MW602.65 g/mol
LogP6.07
Rot. Bonds6

About methyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate

methyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 70253995) has the molecular formula C28H22N6O6S2 and a molecular weight of 602.65 g/mol. Its IUPAC name is methyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate
PubChem CID70253995
Molecular FormulaC28H22N6O6S2
Molecular Weight602.65 g/mol
Exact Mass602.10
IUPAC Namemethyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1.COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1
InChIInChI=1S/2C14H11N3O3S/c2*1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2*2-7H,1H3,(H2,15,16,17,19)
InChIKeyPPIZYGDFTJCWRP-UHFFFAOYSA-N
XLogP6.07
TPSA168.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate (CID 70253995) is methyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1.COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1.
What is the InChIKey of methyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is PPIZYGDFTJCWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11N3O3S/c2*1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2*2-7H,1H3,(H2,15,16,17,19).
What are the key properties of methyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 602.65 g/mol, XLogP of 6.07, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 70253995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).