N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide

C17H15NO4S — CID 71787831

IUPACN-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCCC(O)c1cccs1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H15NO4S/c19-13(15-6-3-9-23-15)7-8-18-16(20)12-10-11-4-1-2-5-14(11)22-17(12)21/h1-6,9-10,13,19H,7-8H2,(H,18,20)
InChIKeyVXPVAHSEEUDJTR-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.71
Rot. Bonds5

About N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide

N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide (PubChem CID 71787831) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide
PubChem CID71787831
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC NameN-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCCC(O)c1cccs1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H15NO4S/c19-13(15-6-3-9-23-15)7-8-18-16(20)12-10-11-4-1-2-5-14(11)22-17(12)21/h1-6,9-10,13,19H,7-8H2,(H,18,20)
InChIKeyVXPVAHSEEUDJTR-UHFFFAOYSA-N
XLogP2.71
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide
CID 97042914
N-[2-(2-hydroxypropylamino)ethyl]-2-oxochromene-3-carboxamide
CID 104593757
N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide
CID 46692009
2-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]chromene-3-carboxamide
CID 49357043
2-oxo-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]chromene-3-carboxamide
CID 121131705
2-oxo-N-pent-3-ynylchromene-3-carboxamide
CID 115977302
2-oxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]chromene-3-carboxamide
CID 56742375
N-[3-(dimethylamino)-3-oxopropyl]-2-oxochromene-3-carboxamide
CID 91954791
N-[2-(furan-2-yl)ethyl]-2-oxochromene-3-carboxamide
CID 110745473
N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide
CID 90524043
N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea
CID 71804285

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide (CID 71787831) is N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide is O=C(NCCC(O)c1cccs1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide?
The InChIKey is VXPVAHSEEUDJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c19-13(15-6-3-9-23-15)7-8-18-16(20)12-10-11-4-1-2-5-14(11)22-17(12)21/h1-6,9-10,13,19H,7-8H2,(H,18,20).
What are the key properties of N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide?
N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 71787831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).