methyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate

C21H17N3O3S — CID 167810499

IUPACmethyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1C
InChIInChI=1S/C21H17N3O3S/c1-12-11-17(28-18(12)21(26)27-2)20(25)22-14-9-7-13(8-10-14)19-23-15-5-3-4-6-16(15)24-19/h3-11H,1-2H3,(H,22,25)(H,23,24)
InChIKeyXKQVMIXFLTWGNZ-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.64
Rot. Bonds4

About methyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate

methyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate (PubChem CID 167810499) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate
PubChem CID167810499
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Namemethyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1C
InChIInChI=1S/C21H17N3O3S/c1-12-11-17(28-18(12)21(26)27-2)20(25)22-14-9-7-13(8-10-14)19-23-15-5-3-4-6-16(15)24-19/h3-11H,1-2H3,(H,22,25)(H,23,24)
InChIKeyXKQVMIXFLTWGNZ-UHFFFAOYSA-N
XLogP4.64
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 2479214
N-[4-(1H-benzimidazol-2-yl)phenyl]-3,5-dichloro-2-methoxybenzamide
CID 2234702
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077
N-[4-(1H-benzimidazol-2-yl)phenyl]thiophene-3-carboxamide
CID 43029730
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-bromobenzamide
CID 3011124
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 40617579
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 1369927
4-(1H-benzimidazol-2-yl)-N-(3-chloro-4-methoxyphenyl)benzamide
CID 100578045
N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methylpyrazole-3-carboxamide
CID 42110942
methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate
CID 118717470
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 3413795
N-[4-(1H-benzimidazol-2-yl)phenyl]-2,2,2-trichloroacetamide
CID 1348553

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate (CID 167810499) is methyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate is COC(=O)c1sc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1C.
What is the InChIKey of methyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate?
The InChIKey is XKQVMIXFLTWGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-12-11-17(28-18(12)21(26)27-2)20(25)22-14-9-7-13(8-10-14)19-23-15-5-3-4-6-16(15)24-19/h3-11H,1-2H3,(H,22,25)(H,23,24).
What are the key properties of methyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate?
methyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 167810499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).