N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

C15H14ClNO2S2 — CID 106042012

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCc2ccc(Cl)s2)sc1C#CCO
InChIInChI=1S/C15H14ClNO2S2/c1-10-9-13(21-12(10)3-2-8-18)15(19)17-7-6-11-4-5-14(16)20-11/h4-5,9,18H,6-8H2,1H3,(H,17,19)
InChIKeyCUQQXCNKYYZWAS-UHFFFAOYSA-N
MW339.87 g/mol
LogP3.09
Rot. Bonds4

About N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (PubChem CID 106042012) has the molecular formula C15H14ClNO2S2 and a molecular weight of 339.87 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
PubChem CID106042012
Molecular FormulaC15H14ClNO2S2
Molecular Weight339.87 g/mol
Exact Mass339.02
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCc2ccc(Cl)s2)sc1C#CCO
InChIInChI=1S/C15H14ClNO2S2/c1-10-9-13(21-12(10)3-2-8-18)15(19)17-7-6-11-4-5-14(16)20-11/h4-5,9,18H,6-8H2,1H3,(H,17,19)
InChIKeyCUQQXCNKYYZWAS-UHFFFAOYSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxyprop-1-ynyl)-4-methyl-N-propylthiophene-2-carboxamide
CID 79982122
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(3-methylbutyl)thiophene-2-carboxamide
CID 79981758
N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79989768
N-(5-amino-5-oxopentyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106240566
N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 106042004
N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79982137
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide
CID 115521791
N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 113303985
N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981469
N-[2-(ethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79982217
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide
CID 79977680
5-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,4-dimethylbenzamide
CID 106033391

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (CID 106042012) is N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NCCc2ccc(Cl)s2)sc1C#CCO.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The InChIKey is CUQQXCNKYYZWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S2/c1-10-9-13(21-12(10)3-2-8-18)15(19)17-7-6-11-4-5-14(16)20-11/h4-5,9,18H,6-8H2,1H3,(H,17,19).
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide has a molecular weight of 339.87 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 106042012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).