2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide

C13H9Cl2NO2S2 — CID 107963931

IUPAC2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1ccc(C#CCO)s1)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H9Cl2NO2S2/c14-11-6-10(12(15)20-11)13(18)16-7-9-4-3-8(19-9)2-1-5-17/h3-4,6,17H,5,7H2,(H,16,18)
InChIKeySSTYRSCCYPHYOX-UHFFFAOYSA-N
MW346.26 g/mol
LogP3.39
Rot. Bonds3

About 2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide

2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide (PubChem CID 107963931) has the molecular formula C13H9Cl2NO2S2 and a molecular weight of 346.26 g/mol. Its IUPAC name is 2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
PubChem CID107963931
Molecular FormulaC13H9Cl2NO2S2
Molecular Weight346.26 g/mol
Exact Mass344.95
IUPAC Name2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1ccc(C#CCO)s1)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H9Cl2NO2S2/c14-11-6-10(12(15)20-11)13(18)16-7-9-4-3-8(19-9)2-1-5-17/h3-4,6,17H,5,7H2,(H,16,18)
InChIKeySSTYRSCCYPHYOX-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 53.39
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

2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide
CID 106862547
2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
CID 107725453
2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
CID 107677280
2-(2-hydroxyphenyl)-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]acetamide
CID 80722992
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide
CID 65215798
5-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]furan-2-carboxamide
CID 79095339
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide
CID 107098663
2,5-dichloro-N-[(2-chlorophenyl)methyl]thiophene-3-carboxamide
CID 17422374
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide
CID 103021901
3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81292831
2,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiophene-3-carboxamide
CID 107963956
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2,5-dichlorothiophene-3-carboxamide
CID 107964048

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide (CID 107963931) is 2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide is O=C(NCc1ccc(C#CCO)s1)c1cc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
The InChIKey is SSTYRSCCYPHYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO2S2/c14-11-6-10(12(15)20-11)13(18)16-7-9-4-3-8(19-9)2-1-5-17/h3-4,6,17H,5,7H2,(H,16,18).
What are the key properties of 2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide?
2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide has a molecular weight of 346.26 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 107963931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).