2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C12H15BrN2O2S — CID 154375155

IUPAC2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CCBr)sc2c1CCCC2
InChIInChI=1S/C12H15BrN2O2S/c13-6-5-9(16)15-12-10(11(14)17)7-3-1-2-4-8(7)18-12/h1-6H2,(H2,14,17)(H,15,16)
InChIKeySNDSZMXCBPPOQO-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.45
Rot. Bonds4

About 2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 154375155) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID154375155
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CCBr)sc2c1CCCC2
InChIInChI=1S/C12H15BrN2O2S/c13-6-5-9(16)15-12-10(11(14)17)7-3-1-2-4-8(7)18-12/h1-6H2,(H2,14,17)(H,15,16)
InChIKeySNDSZMXCBPPOQO-UHFFFAOYSA-N
XLogP2.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110
5-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 3629797
2-(3-cyclopentylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903693
2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3568140
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883
2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7370761
2-[(2-amino-2-oxoethanethioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17386363
2-[[2-(2H-tetrazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110502633
2-[[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 9433139
2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2078242

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 154375155) is 2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)CCBr)sc2c1CCCC2.
What is the InChIKey of 2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SNDSZMXCBPPOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c13-6-5-9(16)15-12-10(11(14)17)7-3-1-2-4-8(7)18-12/h1-6H2,(H2,14,17)(H,15,16).
What are the key properties of 2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 331.24 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 154375155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).