2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C12H15BrN2O2S — CID 114327564

IUPAC2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC(C)(Br)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C12H15BrN2O2S/c1-12(2,13)11(17)15-10-8(9(14)16)6-4-3-5-7(6)18-10/h3-5H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyNYGIHGFPVCVLJQ-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.45
Rot. Bonds3

About 2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 114327564) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID114327564
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC(C)(Br)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C12H15BrN2O2S/c1-12(2,13)11(17)15-10-8(9(14)16)6-4-3-5-7(6)18-10/h3-5H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyNYGIHGFPVCVLJQ-UHFFFAOYSA-N
XLogP2.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2107890
2-[(2-bromo-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 43470534
methyl N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamate
CID 2932152
2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 5091755
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883
2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3533611
2-[(3-methylphenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3962171
2-[(2-amino-2-oxoethanethioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17386363
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 114327564) is 2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CC(C)(Br)C(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of 2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is NYGIHGFPVCVLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-12(2,13)11(17)15-10-8(9(14)16)6-4-3-5-7(6)18-10/h3-5H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of 2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 331.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 114327564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).