3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide

C14H14N2O2S2 — CID 63836480

IUPAC3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide
SMILESCc1ncsc1CN(C)C(=O)c1sccc1C#CCO
InChIInChI=1S/C14H14N2O2S2/c1-10-12(20-9-15-10)8-16(2)14(18)13-11(4-3-6-17)5-7-19-13/h5,7,9,17H,6,8H2,1-2H3
InChIKeyUCKPJTXFONNLRY-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.13
Rot. Bonds3

About 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide

3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide (PubChem CID 63836480) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide
PubChem CID63836480
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide
SMILESCc1ncsc1CN(C)C(=O)c1sccc1C#CCO
InChIInChI=1S/C14H14N2O2S2/c1-10-12(20-9-15-10)8-16(2)14(18)13-11(4-3-6-17)5-7-19-13/h5,7,9,17H,6,8H2,1-2H3
InChIKeyUCKPJTXFONNLRY-UHFFFAOYSA-N
XLogP2.13
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide (CID 63836480) is 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide is Cc1ncsc1CN(C)C(=O)c1sccc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide?
The InChIKey is UCKPJTXFONNLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-10-12(20-9-15-10)8-16(2)14(18)13-11(4-3-6-17)5-7-19-13/h5,7,9,17H,6,8H2,1-2H3.
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide?
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 63836480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).