(2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide

C16H19NO4S — CID 51400301

IUPAC(2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide
SMILESCc1ccc(N(C(=O)[C@H]2CCCO2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C16H19NO4S/c1-12-4-6-13(7-5-12)17(14-8-10-22(19,20)11-14)16(18)15-3-2-9-21-15/h4-8,10,14-15H,2-3,9,11H2,1H3/t14-,15+/m0/s1
InChIKeyVSRJBZMELHQYPR-LSDHHAIUSA-N
MW321.40 g/mol
LogP1.82
Rot. Bonds3

About (2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide

(2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide (PubChem CID 51400301) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide
PubChem CID51400301
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide
SMILESCc1ccc(N(C(=O)[C@H]2CCCO2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C16H19NO4S/c1-12-4-6-13(7-5-12)17(14-8-10-22(19,20)11-14)16(18)15-3-2-9-21-15/h4-8,10,14-15H,2-3,9,11H2,1H3/t14-,15+/m0/s1
InChIKeyVSRJBZMELHQYPR-LSDHHAIUSA-N
XLogP1.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide?
The IUPAC name of (2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide (CID 51400301) is (2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide?
The canonical SMILES for (2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide is Cc1ccc(N(C(=O)[C@H]2CCCO2)[C@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of (2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide?
The InChIKey is VSRJBZMELHQYPR-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-12-4-6-13(7-5-12)17(14-8-10-22(19,20)11-14)16(18)15-3-2-9-21-15/h4-8,10,14-15H,2-3,9,11H2,1H3/t14-,15+/m0/s1.
What are the key properties of (2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide?
(2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)oxolane-2-carboxamide is sourced from PubChem (CID 51400301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).