N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide

C18H17NO3S — CID 46692009

IUPACN-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide
SMILESCC(C)C(NC(=O)c1cc2ccccc2oc1=O)c1cccs1
InChIInChI=1S/C18H17NO3S/c1-11(2)16(15-8-5-9-23-15)19-17(20)13-10-12-6-3-4-7-14(12)22-18(13)21/h3-11,16H,1-2H3,(H,19,20)
InChIKeyISFVHLSDDCGFHG-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.98
Rot. Bonds4

About N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide

N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide (PubChem CID 46692009) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide
PubChem CID46692009
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC NameN-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide
SMILESCC(C)C(NC(=O)c1cc2ccccc2oc1=O)c1cccs1
InChIInChI=1S/C18H17NO3S/c1-11(2)16(15-8-5-9-23-15)19-17(20)13-10-12-6-3-4-7-14(12)22-18(13)21/h3-11,16H,1-2H3,(H,19,20)
InChIKeyISFVHLSDDCGFHG-UHFFFAOYSA-N
XLogP3.98
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide
CID 79255030
N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide
CID 71787831
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide
CID 39966975
2-oxo-N-(1-pyridin-4-ylethyl)chromene-3-carboxamide
CID 2970214
N-[3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2-oxochromene-3-carboxamide
CID 167424707
N-[1-(4-hydroxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 4917419
2-oxo-N-pent-4-yn-2-ylchromene-3-carboxamide
CID 115661722
(2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid
CID 119363439
2-[(2-oxochromene-3-carbonyl)amino]butanoic acid
CID 43469616
2-oxo-N-[(1R)-1-phenylpropyl]chromene-3-carboxamide
CID 40635761
N-(1-amino-4-methylpentan-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
CID 119586750
N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 17326877

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide (CID 46692009) is N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide is CC(C)C(NC(=O)c1cc2ccccc2oc1=O)c1cccs1.
What is the InChIKey of N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide?
The InChIKey is ISFVHLSDDCGFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-11(2)16(15-8-5-9-23-15)19-17(20)13-10-12-6-3-4-7-14(12)22-18(13)21/h3-11,16H,1-2H3,(H,19,20).
What are the key properties of N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide?
N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide has a molecular weight of 327.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 46692009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).