(3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide

C19H27NO3S — CID 95777503

IUPAC(3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide
SMILESCCN(C(=O)[C@@H]1CCS(=O)(=O)C1)[C@H](Cc1ccc(C)cc1)C1CC1
InChIInChI=1S/C19H27NO3S/c1-3-20(19(21)17-10-11-24(22,23)13-17)18(16-8-9-16)12-15-6-4-14(2)5-7-15/h4-7,16-18H,3,8-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyHLMPGRVOKYFBHP-QZTJIDSGSA-N
MW349.50 g/mol
LogP2.60
Rot. Bonds6

About (3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide

(3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide (PubChem CID 95777503) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide
PubChem CID95777503
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name(3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide
SMILESCCN(C(=O)[C@@H]1CCS(=O)(=O)C1)[C@H](Cc1ccc(C)cc1)C1CC1
InChIInChI=1S/C19H27NO3S/c1-3-20(19(21)17-10-11-24(22,23)13-17)18(16-8-9-16)12-15-6-4-14(2)5-7-15/h4-7,16-18H,3,8-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyHLMPGRVOKYFBHP-QZTJIDSGSA-N
XLogP2.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide with MolForge

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Related Compounds

(3R)-N-ethyl-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 95175385
2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid
CID 60830600
N-methyl-1,1-dioxo-N-[(4-phenylphenyl)methyl]thiolane-3-carboxamide
CID 134054105
(3R)-N-ethyl-N-(2-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 95150702
N-(dicyclopropylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 49343158
2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine
CID 62529446
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95248653
ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate
CID 94645730
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate
CID 47071341
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide
CID 108945732
(1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone
CID 64913805
1-cyclopropyl-1-ethoxy-3-(4-methylphenyl)propan-2-one
CID 116709353

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide (CID 95777503) is (3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide is CCN(C(=O)[C@@H]1CCS(=O)(=O)C1)[C@H](Cc1ccc(C)cc1)C1CC1.
What is the InChIKey of (3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide?
The InChIKey is HLMPGRVOKYFBHP-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-3-20(19(21)17-10-11-24(22,23)13-17)18(16-8-9-16)12-15-6-4-14(2)5-7-15/h4-7,16-18H,3,8-13H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 95777503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).