6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one

C27H20ClN3OS — CID 137438468

IUPAC6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESO=c1[nH]c2nc(-c3ccccc3)c(-c3cc(Cl)c4ncccc4c3)cc2cc1CSC1CC1
InChIInChI=1S/C27H20ClN3OS/c28-23-14-18(11-17-7-4-10-29-25(17)23)22-13-19-12-20(15-33-21-8-9-21)27(32)31-26(19)30-24(22)16-5-2-1-3-6-16/h1-7,10-14,21H,8-9,15H2,(H,30,31,32)
InChIKeyKIESIISMKYABMN-UHFFFAOYSA-N
MW470.00 g/mol
LogP6.85
Rot. Bonds5

About 6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one

6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one (PubChem CID 137438468) has the molecular formula C27H20ClN3OS and a molecular weight of 470.00 g/mol. Its IUPAC name is 6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one
PubChem CID137438468
Molecular FormulaC27H20ClN3OS
Molecular Weight470.00 g/mol
Exact Mass469.10
IUPAC Name6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESO=c1[nH]c2nc(-c3ccccc3)c(-c3cc(Cl)c4ncccc4c3)cc2cc1CSC1CC1
InChIInChI=1S/C27H20ClN3OS/c28-23-14-18(11-17-7-4-10-29-25(17)23)22-13-19-12-20(15-33-21-8-9-21)27(32)31-26(19)30-24(22)16-5-2-1-3-6-16/h1-7,10-14,21H,8-9,15H2,(H,30,31,32)
InChIKeyKIESIISMKYABMN-UHFFFAOYSA-N
XLogP6.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.00
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one (CID 137438468) is 6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one is O=c1[nH]c2nc(-c3ccccc3)c(-c3cc(Cl)c4ncccc4c3)cc2cc1CSC1CC1.
What is the InChIKey of 6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one?
The InChIKey is KIESIISMKYABMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3OS/c28-23-14-18(11-17-7-4-10-29-25(17)23)22-13-19-12-20(15-33-21-8-9-21)27(32)31-26(19)30-24(22)16-5-2-1-3-6-16/h1-7,10-14,21H,8-9,15H2,(H,30,31,32).
What are the key properties of 6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one?
6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one has a molecular weight of 470.00 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-chloroquinolin-6-yl)-3-(cyclopropylsulfanylmethyl)-7-phenyl-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 137438468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).