N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

C16H14ClNO2S — CID 62532102

IUPACN-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc(C#CCCO)s1
InChIInChI=1S/C16H14ClNO2S/c17-13-5-3-4-12(10-13)11-18-16(20)15-8-7-14(21-15)6-1-2-9-19/h3-5,7-8,10,19H,2,9,11H2,(H,18,20)
InChIKeyISOUJTANVGFGAP-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.07
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (PubChem CID 62532102) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
PubChem CID62532102
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC NameN-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc(C#CCCO)s1
InChIInChI=1S/C16H14ClNO2S/c17-13-5-3-4-12(10-13)11-18-16(20)15-8-7-14(21-15)6-1-2-9-19/h3-5,7-8,10,19H,2,9,11H2,(H,18,20)
InChIKeyISOUJTANVGFGAP-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.07
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

5-chloro-N-[(3-chlorophenyl)methyl]thiophene-2-carboxamide
CID 9165422
5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide
CID 63309416
N-(3,4-dichlorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 61077065
5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
CID 64523761
5-(4-hydroxybut-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
CID 62842092
5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide
CID 79683790
5-(4-hydroxybut-1-ynyl)-N-(2-thiophen-3-ylethyl)thiophene-2-carboxamide
CID 61475907
N-[(3-chlorophenyl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63796299
5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide
CID 80586290
5-(4-hydroxybut-1-ynyl)-N-pentan-2-ylthiophene-2-carboxamide
CID 61074909
2-chloro-N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]furan-3-carboxamide
CID 106688717
N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide
CID 65215678

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (CID 62532102) is N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is O=C(NCc1cccc(Cl)c1)c1ccc(C#CCCO)s1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The InChIKey is ISOUJTANVGFGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c17-13-5-3-4-12(10-13)11-18-16(20)15-8-7-14(21-15)6-1-2-9-19/h3-5,7-8,10,19H,2,9,11H2,(H,18,20).
What are the key properties of N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide has a molecular weight of 319.81 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 62532102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).