7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide

C14H13ClN2O4S — CID 29133703

IUPAC7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1c[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C14H13ClN2O4S/c15-8-1-2-10-12(5-8)16-6-11(13(10)18)14(19)17-9-3-4-22(20,21)7-9/h1-2,5-6,9H,3-4,7H2,(H,16,18)(H,17,19)/t9-/m0/s1
InChIKeyVTRFKBXKYJKCSW-VIFPVBQESA-N
MW340.79 g/mol
LogP1.10
Rot. Bonds2

About 7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide

7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 29133703) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID29133703
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1c[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C14H13ClN2O4S/c15-8-1-2-10-12(5-8)16-6-11(13(10)18)14(19)17-9-3-4-22(20,21)7-9/h1-2,5-6,9H,3-4,7H2,(H,16,18)(H,17,19)/t9-/m0/s1
InChIKeyVTRFKBXKYJKCSW-VIFPVBQESA-N
XLogP1.10
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
2-(6-chloro-1H-indol-3-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide
CID 113210482
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3126628
2,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7090741
4-chloro-N-(1,1-dioxothiolan-3-yl)-2-hydroxybenzamide
CID 43176547
5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide
CID 55042392
2-(5-chloro-1H-indol-3-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]acetamide
CID 110606031
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
N-(1,1-dioxothiolan-3-yl)-4,5,6-trimethoxy-1H-indole-3-carboxamide
CID 113206751
5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide
CID 63917316
5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide
CID 62237430
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 6595863

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide (CID 29133703) is 7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide is O=C(N[C@H]1CCS(=O)(=O)C1)c1c[nH]c2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is VTRFKBXKYJKCSW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c15-8-1-2-10-12(5-8)16-6-11(13(10)18)14(19)17-9-3-4-22(20,21)7-9/h1-2,5-6,9H,3-4,7H2,(H,16,18)(H,17,19)/t9-/m0/s1.
What are the key properties of 7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide?
7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 340.79 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 29133703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).