N-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide

C14H17NO2S — CID 6625671

IUPACN-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide
SMILESCCC(C)NC(=O)c1cccc2c1SCCC2=O
InChIInChI=1S/C14H17NO2S/c1-3-9(2)15-14(17)11-6-4-5-10-12(16)7-8-18-13(10)11/h4-6,9H,3,7-8H2,1-2H3,(H,15,17)
InChIKeyBAWCGFMXNWLZJG-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.89
Rot. Bonds3

About N-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide

N-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide (PubChem CID 6625671) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is N-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide
PubChem CID6625671
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC NameN-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide
SMILESCCC(C)NC(=O)c1cccc2c1SCCC2=O
InChIInChI=1S/C14H17NO2S/c1-3-9(2)15-14(17)11-6-4-5-10-12(16)7-8-18-13(10)11/h4-6,9H,3,7-8H2,1-2H3,(H,15,17)
InChIKeyBAWCGFMXNWLZJG-UHFFFAOYSA-N
XLogP2.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The IUPAC name of N-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide (CID 6625671) is N-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide.
What is the SMILES notation for N-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The canonical SMILES for N-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide is CCC(C)NC(=O)c1cccc2c1SCCC2=O.
What is the InChIKey of N-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The InChIKey is BAWCGFMXNWLZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-3-9(2)15-14(17)11-6-4-5-10-12(16)7-8-18-13(10)11/h4-6,9H,3,7-8H2,1-2H3,(H,15,17).
What are the key properties of N-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
N-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide has a molecular weight of 263.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-oxo-2,3-dihydrothiochromene-8-carboxamide is sourced from PubChem (CID 6625671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).