(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone

C13H15ClN2O3S — CID 110221397

IUPAC(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCc2ncc(Cl)cc2C1
InChIInChI=1S/C13H15ClN2O3S/c14-11-5-10-7-16(3-1-12(10)15-6-11)13(17)9-2-4-20(18,19)8-9/h5-6,9H,1-4,7-8H2
InChIKeyJMFOOGQCCFJPGL-UHFFFAOYSA-N
MW314.79 g/mol
LogP1.05
Rot. Bonds1

About (3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone

(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 110221397) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is (3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone
PubChem CID110221397
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCc2ncc(Cl)cc2C1
InChIInChI=1S/C13H15ClN2O3S/c14-11-5-10-7-16(3-1-12(10)15-6-11)13(17)9-2-4-20(18,19)8-9/h5-6,9H,1-4,7-8H2
InChIKeyJMFOOGQCCFJPGL-UHFFFAOYSA-N
XLogP1.05
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 97007021
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[4-(3-chlorophenyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 17419992
1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one
CID 100618880
[4-(3-chlorobenzoyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 119032218
1-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,2-dimethylpropan-1-one
CID 126750368
[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 121023221
6-(cyclopropanecarbonyl)-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one
CID 112708591
(1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170503250
1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 46965556
(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 126443103
(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of (3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone (CID 110221397) is (3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for (3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for (3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone is O=C(C1CCS(=O)(=O)C1)N1CCc2ncc(Cl)cc2C1.
What is the InChIKey of (3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is JMFOOGQCCFJPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c14-11-5-10-7-16(3-1-12(10)15-6-11)13(17)9-2-4-20(18,19)8-9/h5-6,9H,1-4,7-8H2.
What are the key properties of (3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone?
(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 314.79 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 110221397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).