2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C15H15BrN2OS — CID 1007059

IUPAC2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCC2
InChIInChI=1S/C15H15BrN2OS/c16-9-5-7-10(8-6-9)18-15(19)13-11-3-1-2-4-12(11)20-14(13)17/h5-8H,1-4,17H2,(H,18,19)
InChIKeyLFULEAQCWJNKAW-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.22
Rot. Bonds2

About 2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1007059) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1007059
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCC2
InChIInChI=1S/C15H15BrN2OS/c16-9-5-7-10(8-6-9)18-15(19)13-11-3-1-2-4-12(11)20-14(13)17/h5-8H,1-4,17H2,(H,18,19)
InChIKeyLFULEAQCWJNKAW-UHFFFAOYSA-N
XLogP4.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69453067
N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide
CID 2054981
2-amino-N'-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbohydrazide
CID 54587438
2-amino-N-(2,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4514007
2-amino-N-(2-methoxyphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 17380384
N-(4-bromophenyl)-2-[[2-(2-phenylethylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3309287
2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 991472
ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 169448265
2-amino-N-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2291582
2-amino-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22133057
N-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3752429
2-amino-N-(4-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17379210

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1007059) is 2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCC2.
What is the InChIKey of 2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LFULEAQCWJNKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c16-9-5-7-10(8-6-9)18-15(19)13-11-3-1-2-4-12(11)20-14(13)17/h5-8H,1-4,17H2,(H,18,19).
What are the key properties of 2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 351.27 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1007059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).