3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide

C14H19NO2S2 — CID 112663407

IUPAC3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
SMILESCCC(CSC)N(C)C(=O)c1sccc1C#CCO
InChIInChI=1S/C14H19NO2S2/c1-4-12(10-18-3)15(2)14(17)13-11(6-5-8-16)7-9-19-13/h7,9,12,16H,4,8,10H2,1-3H3
InChIKeyMFVZMJQKGKBAIO-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.31
Rot. Bonds5

About 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide

3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide (PubChem CID 112663407) has the molecular formula C14H19NO2S2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
PubChem CID112663407
Molecular FormulaC14H19NO2S2
Molecular Weight297.45 g/mol
Exact Mass297.09
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
SMILESCCC(CSC)N(C)C(=O)c1sccc1C#CCO
InChIInChI=1S/C14H19NO2S2/c1-4-12(10-18-3)15(2)14(17)13-11(6-5-8-16)7-9-19-13/h7,9,12,16H,4,8,10H2,1-3H3
InChIKeyMFVZMJQKGKBAIO-UHFFFAOYSA-N
XLogP2.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-methylthiophene-2-carboxamide
CID 63801444
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960346
N-[2-(dimethylamino)propyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63796281
N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide
CID 81062453
3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide
CID 55239731
N-[2-(dimethylcarbamoylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 83115570
N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63798421
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-pyridin-4-ylethyl)thiophene-2-carboxamide
CID 63796409
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 106917655
N-ethyl-3-(3-hydroxyprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
CID 63798173
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
CID 115986830
3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide
CID 107642800

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide (CID 112663407) is 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide is CCC(CSC)N(C)C(=O)c1sccc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide?
The InChIKey is MFVZMJQKGKBAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S2/c1-4-12(10-18-3)15(2)14(17)13-11(6-5-8-16)7-9-19-13/h7,9,12,16H,4,8,10H2,1-3H3.
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide?
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide has a molecular weight of 297.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 112663407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).