3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide

C14H13BrClNOS — CID 114300348

IUPAC3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide
SMILESO=C(NC(CCl)Cc1ccccc1)c1sccc1Br
InChIInChI=1S/C14H13BrClNOS/c15-12-6-7-19-13(12)14(18)17-11(9-16)8-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,17,18)
InChIKeyBLWCTXDSAJEMHK-UHFFFAOYSA-N
MW358.69 g/mol
LogP4.09
Rot. Bonds5

About 3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide

3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide (PubChem CID 114300348) has the molecular formula C14H13BrClNOS and a molecular weight of 358.69 g/mol. Its IUPAC name is 3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide
PubChem CID114300348
Molecular FormulaC14H13BrClNOS
Molecular Weight358.69 g/mol
Exact Mass356.96
IUPAC Name3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide
SMILESO=C(NC(CCl)Cc1ccccc1)c1sccc1Br
InChIInChI=1S/C14H13BrClNOS/c15-12-6-7-19-13(12)14(18)17-11(9-16)8-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,17,18)
InChIKeyBLWCTXDSAJEMHK-UHFFFAOYSA-N
XLogP4.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.69
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 62034219
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CID 114300309
3-bromo-N-(1-chloro-3-phenylpropan-2-yl)benzamide
CID 114300382
N-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide
CID 114031419
N-(1-aminobutan-2-yl)-3-bromothiophene-2-carboxamide
CID 65193512
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methoxythiophene-2-carboxamide
CID 102673854
3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide
CID 106354869
N-(1-chloro-3-phenylpropan-2-yl)-3-hydroxybenzamide
CID 114300288
3-bromo-N-[(4-methylphenyl)-phenylmethyl]thiophene-2-carboxamide
CID 55757567
N-(1-chloro-3-phenylpropan-2-yl)-5-ethylthiophene-2-carboxamide
CID 114300346
N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide
CID 74554933
N-(1-chloro-3-phenylpropan-2-yl)-1,2-oxazole-3-carboxamide
CID 113272358

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide (CID 114300348) is 3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide is O=C(NC(CCl)Cc1ccccc1)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide?
The InChIKey is BLWCTXDSAJEMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNOS/c15-12-6-7-19-13(12)14(18)17-11(9-16)8-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,17,18).
What are the key properties of 3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide?
3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide has a molecular weight of 358.69 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 114300348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).