N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide

C14H16N2O2S — CID 75398710

IUPACN-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NN1CCCC1=O)C1SCCc2ccccc21
InChIInChI=1S/C14H16N2O2S/c17-12-6-3-8-16(12)15-14(18)13-11-5-2-1-4-10(11)7-9-19-13/h1-2,4-5,13H,3,6-9H2,(H,15,18)
InChIKeyPMUWXWJEUQDWPY-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.67
Rot. Bonds2

About N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide

N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 75398710) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound NameN-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID75398710
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameN-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NN1CCCC1=O)C1SCCc2ccccc21
InChIInChI=1S/C14H16N2O2S/c17-12-6-3-8-16(12)15-14(18)13-11-5-2-1-4-10(11)7-9-19-13/h1-2,4-5,13H,3,6-9H2,(H,15,18)
InChIKeyPMUWXWJEUQDWPY-UHFFFAOYSA-N
XLogP1.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid
CID 119166892
2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794
2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704816
(1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 97047071
N-(1-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658
N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470169
N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119478498
N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470364
N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119389870

Frequently Asked Questions

What is the IUPAC name of N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 75398710) is N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide is O=C(NN1CCCC1=O)C1SCCc2ccccc21.
What is the InChIKey of N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is PMUWXWJEUQDWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-12-6-3-8-16(12)15-14(18)13-11-5-2-1-4-10(11)7-9-19-13/h1-2,4-5,13H,3,6-9H2,(H,15,18).
What are the key properties of N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 276.36 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 75398710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).