4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide

C16H15NO3S — CID 107672392

IUPAC4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCc2cc(C#CCO)cs2)ccc1O
InChIInChI=1S/C16H15NO3S/c1-11-7-13(4-5-15(11)19)16(20)17-9-14-8-12(10-21-14)3-2-6-18/h4-5,7-8,10,18-19H,6,9H2,1H3,(H,17,20)
InChIKeyITVKQTUDZSDOTD-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.04
Rot. Bonds3

About 4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide

4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide (PubChem CID 107672392) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide
PubChem CID107672392
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCc2cc(C#CCO)cs2)ccc1O
InChIInChI=1S/C16H15NO3S/c1-11-7-13(4-5-15(11)19)16(20)17-9-14-8-12(10-21-14)3-2-6-18/h4-5,7-8,10,18-19H,6,9H2,1H3,(H,17,20)
InChIKeyITVKQTUDZSDOTD-UHFFFAOYSA-N
XLogP2.04
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 104772919
3-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyridine-4-carboxamide
CID 81442463
2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963926
N-[(5-chlorothiophen-2-yl)methyl]-4-hydroxy-3-methylbenzamide
CID 103956442
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide
CID 102922476
2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
CID 81454874
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide
CID 104520948
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide
CID 107964035
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394215
4-hydroxy-3-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 103951655
4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide
CID 79612284
4-hydroxy-3-methyl-N-pent-3-ynylbenzamide
CID 104581098

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide?
The IUPAC name of 4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide (CID 107672392) is 4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for 4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide?
The canonical SMILES for 4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide is Cc1cc(C(=O)NCc2cc(C#CCO)cs2)ccc1O.
What is the InChIKey of 4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide?
The InChIKey is ITVKQTUDZSDOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-11-7-13(4-5-15(11)19)16(20)17-9-14-8-12(10-21-14)3-2-6-18/h4-5,7-8,10,18-19H,6,9H2,1H3,(H,17,20).
What are the key properties of 4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide?
4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide has a molecular weight of 301.37 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 107672392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).