N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide

C17H15N3O2S — CID 33154115

IUPACN-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(NC(N)=O)cc2)sc2ccccc12
InChIInChI=1S/C17H15N3O2S/c1-10-13-4-2-3-5-14(13)23-15(10)16(21)19-11-6-8-12(9-7-11)20-17(18)22/h2-9H,1H3,(H,19,21)(H3,18,20,22)
InChIKeyKLLUXVDCXUPQCC-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.95
Rot. Bonds3

About N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide

N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 33154115) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID33154115
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC NameN-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(NC(N)=O)cc2)sc2ccccc12
InChIInChI=1S/C17H15N3O2S/c1-10-13-4-2-3-5-14(13)23-15(10)16(21)19-11-6-8-12(9-7-11)20-17(18)22/h2-9H,1H3,(H,19,21)(H3,18,20,22)
InChIKeyKLLUXVDCXUPQCC-UHFFFAOYSA-N
XLogP3.95
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(cyclopentylcarbamoyl)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 55958337
3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide
CID 55493699
N-(2-hydroxy-2,3-dihydro-1H-benzimidazol-5-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 155400941
3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 56556195
N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 9076976
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 29410627
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide
CID 9438065
3-methyl-N-[3-(tetrazol-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 17445534
3-hydroxy-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 86129650
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 24647540
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
(2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 103926754

Frequently Asked Questions

What is the IUPAC name of N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide (CID 33154115) is N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)Nc2ccc(NC(N)=O)cc2)sc2ccccc12.
What is the InChIKey of N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is KLLUXVDCXUPQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-10-13-4-2-3-5-14(13)23-15(10)16(21)19-11-6-8-12(9-7-11)20-17(18)22/h2-9H,1H3,(H,19,21)(H3,18,20,22).
What are the key properties of N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide?
N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 33154115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).