3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide

C15H12ClNO2S — CID 80641037

IUPAC3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(C#CCO)cc1)c1sccc1Cl
InChIInChI=1S/C15H12ClNO2S/c16-13-7-9-20-14(13)15(19)17-10-12-5-3-11(4-6-12)2-1-8-18/h3-7,9,18H,8,10H2,(H,17,19)
InChIKeyFZXFPCXJXSWNKF-UHFFFAOYSA-N
MW305.79 g/mol
LogP2.68
Rot. Bonds3

About 3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide

3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 80641037) has the molecular formula C15H12ClNO2S and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID80641037
Molecular FormulaC15H12ClNO2S
Molecular Weight305.79 g/mol
Exact Mass305.03
IUPAC Name3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(C#CCO)cc1)c1sccc1Cl
InChIInChI=1S/C15H12ClNO2S/c16-13-7-9-20-14(13)15(19)17-10-12-5-3-11(4-6-12)2-1-8-18/h3-7,9,18H,8,10H2,(H,17,19)
InChIKeyFZXFPCXJXSWNKF-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide
CID 81122394
3-(3-hydroxyprop-1-ynyl)-N-(thiophen-3-ylmethyl)thiophene-2-carboxamide
CID 63797845
N-[(3-chlorophenyl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63796299
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
CID 65215156
3-chloro-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiophene-2-carboxamide
CID 80645088
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 102922411
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropanamide
CID 62590800
3-chloro-N-[(4-cyanophenyl)methyl]-4-methylthiophene-2-carboxamide
CID 103401660
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
CID 55102917
3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide
CID 81429084
N-benzyl-5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
CID 62958951
3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 63798690

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide (CID 80641037) is 3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccc(C#CCO)cc1)c1sccc1Cl.
What is the InChIKey of 3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is FZXFPCXJXSWNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S/c16-13-7-9-20-14(13)15(19)17-10-12-5-3-11(4-6-12)2-1-8-18/h3-7,9,18H,8,10H2,(H,17,19).
What are the key properties of 3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide?
3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 305.79 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 80641037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).