2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide

C17H14BrN3O2S — CID 11281142

IUPAC2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide
SMILESCc1ccc2c(C(N)=O)c(NC(=O)Nc3ccc(Br)cc3)sc2c1
InChIInChI=1S/C17H14BrN3O2S/c1-9-2-7-12-13(8-9)24-16(14(12)15(19)22)21-17(23)20-11-5-3-10(18)4-6-11/h2-8H,1H3,(H2,19,22)(H2,20,21,23)
InChIKeyJMJPUBUXQRUTTQ-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.72
Rot. Bonds3

About 2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide

2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide (PubChem CID 11281142) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is 2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide
PubChem CID11281142
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC Name2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide
SMILESCc1ccc2c(C(N)=O)c(NC(=O)Nc3ccc(Br)cc3)sc2c1
InChIInChI=1S/C17H14BrN3O2S/c1-9-2-7-12-13(8-9)24-16(14(12)15(19)22)21-17(23)20-11-5-3-10(18)4-6-11/h2-8H,1H3,(H2,19,22)(H2,20,21,23)
InChIKeyJMJPUBUXQRUTTQ-UHFFFAOYSA-N
XLogP4.72
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide (CID 11281142) is 2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide is Cc1ccc2c(C(N)=O)c(NC(=O)Nc3ccc(Br)cc3)sc2c1.
What is the InChIKey of 2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide?
The InChIKey is JMJPUBUXQRUTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c1-9-2-7-12-13(8-9)24-16(14(12)15(19)22)21-17(23)20-11-5-3-10(18)4-6-11/h2-8H,1H3,(H2,19,22)(H2,20,21,23).
What are the key properties of 2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide?
2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide has a molecular weight of 404.29 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 11281142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).