(2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide

C21H22N2O4S — CID 100669966

IUPAC(2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CCc2ccccc2N1C(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H22N2O4S/c24-20(22-17-7-2-1-3-8-17)19-11-10-15-6-4-5-9-18(15)23(19)21(25)16-12-13-28(26,27)14-16/h1-9,16,19H,10-14H2,(H,22,24)/t16-,19-/m0/s1
InChIKeyVFQKQGZFBKJKQB-LPHOPBHVSA-N
MW398.48 g/mol
LogP2.41
Rot. Bonds3

About (2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide

(2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide (PubChem CID 100669966) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide
PubChem CID100669966
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CCc2ccccc2N1C(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H22N2O4S/c24-20(22-17-7-2-1-3-8-17)19-11-10-15-6-4-5-9-18(15)23(19)21(25)16-12-13-28(26,27)14-16/h1-9,16,19H,10-14H2,(H,22,24)/t16-,19-/m0/s1
InChIKeyVFQKQGZFBKJKQB-LPHOPBHVSA-N
XLogP2.41
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-(1,1-dioxothian-3-yl)methanone
CID 110857121
1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide
CID 86933914
(1,1-dioxothian-3-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 110863895
(1,1-dioxothian-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 110863894
1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide
CID 127043076
1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide
CID 71901635
(3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125149565
(2S)-1-(cyclopropanecarbonyl)-N-methyl-2,3-dihydroindole-2-carboxamide
CID 51474982
1-(cyclopropanecarbonyl)-N-methyl-2,3-dihydroindole-2-carboxamide
CID 18587960
N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 95235125
1-[2-(6-chloro-3-pyridinyl)acetyl]-N-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 86933892

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide?
The IUPAC name of (2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide (CID 100669966) is (2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide is O=C(Nc1ccccc1)[C@@H]1CCc2ccccc2N1C(=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide?
The InChIKey is VFQKQGZFBKJKQB-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-20(22-17-7-2-1-3-8-17)19-11-10-15-6-4-5-9-18(15)23(19)21(25)16-12-13-28(26,27)14-16/h1-9,16,19H,10-14H2,(H,22,24)/t16-,19-/m0/s1.
What are the key properties of (2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide?
(2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 100669966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).