(1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

C16H18N2O2S — CID 98848038

IUPAC(1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESN#C[C@H](NC(=O)[C@@H]1SCCc2ccccc21)[C@H]1CCOC1
InChIInChI=1S/C16H18N2O2S/c17-9-14(12-5-7-20-10-12)18-16(19)15-13-4-2-1-3-11(13)6-8-21-15/h1-4,12,14-15H,5-8,10H2,(H,18,19)/t12-,14-,15+/m0/s1
InChIKeyYAHGUALFCUWSCP-AEGPPILISA-N
MW302.40 g/mol
LogP2.06
Rot. Bonds3

About (1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

(1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 98848038) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID98848038
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESN#C[C@H](NC(=O)[C@@H]1SCCc2ccccc21)[C@H]1CCOC1
InChIInChI=1S/C16H18N2O2S/c17-9-14(12-5-7-20-10-12)18-16(19)15-13-4-2-1-3-11(13)6-8-21-15/h1-4,12,14-15H,5-8,10H2,(H,18,19)/t12-,14-,15+/m0/s1
InChIKeyYAHGUALFCUWSCP-AEGPPILISA-N
XLogP2.06
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of (1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 98848038) is (1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for (1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for (1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is N#C[C@H](NC(=O)[C@@H]1SCCc2ccccc21)[C@H]1CCOC1.
What is the InChIKey of (1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is YAHGUALFCUWSCP-AEGPPILISA-N. The full InChI is InChI=1S/C16H18N2O2S/c17-9-14(12-5-7-20-10-12)18-16(19)15-13-4-2-1-3-11(13)6-8-21-15/h1-4,12,14-15H,5-8,10H2,(H,18,19)/t12-,14-,15+/m0/s1.
What are the key properties of (1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
(1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 98848038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).