N-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide

C19H19NO4S — CID 46994886

IUPACN-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide
SMILESCCC(CO)N(Cc1cccs1)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H19NO4S/c1-2-14(12-21)20(11-15-7-5-9-25-15)18(22)16-10-13-6-3-4-8-17(13)24-19(16)23/h3-10,14,21H,2,11-12H2,1H3
InChIKeyBAOTUUBBFIIPSD-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.27
Rot. Bonds6

About N-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide

N-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide (PubChem CID 46994886) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide
PubChem CID46994886
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC NameN-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide
SMILESCCC(CO)N(Cc1cccs1)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H19NO4S/c1-2-14(12-21)20(11-15-7-5-9-25-15)18(22)16-10-13-6-3-4-8-17(13)24-19(16)23/h3-10,14,21H,2,11-12H2,1H3
InChIKeyBAOTUUBBFIIPSD-UHFFFAOYSA-N
XLogP3.27
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxypropan-2-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 109388309
N-(3-chlorophenyl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide
CID 17013155
N-[(2S)-1-hydroxybutan-2-yl]-N-(thiophen-2-ylmethyl)furan-3-carboxamide
CID 95046623
N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 6557653
3-fluoro-N-(1-hydroxybutan-2-yl)-8-methyl-N-(thiophen-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 46984966
N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide
CID 46692009
N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide
CID 71787831
3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid
CID 61008302
N-[(3-chlorophenyl)methyl]-N-methyl-2-oxochromene-3-carboxamide
CID 18112537
N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide
CID 51198607
N-(azetidin-3-yl)-N-ethyl-2-oxochromene-3-carboxamide
CID 66182545
N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide
CID 86925520

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide (CID 46994886) is N-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide is CCC(CO)N(Cc1cccs1)C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide?
The InChIKey is BAOTUUBBFIIPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-2-14(12-21)20(11-15-7-5-9-25-15)18(22)16-10-13-6-3-4-8-17(13)24-19(16)23/h3-10,14,21H,2,11-12H2,1H3.
What are the key properties of N-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide?
N-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide has a molecular weight of 357.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide is sourced from PubChem (CID 46994886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).