4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one

C21H16N2O3S — CID 3186986

IUPAC4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one
SMILESCc1cc2cc3c(cc2nc1SCc1cc(=O)[nH]c2ccccc12)OCO3
InChIInChI=1S/C21H16N2O3S/c1-12-6-13-7-18-19(26-11-25-18)9-17(13)23-21(12)27-10-14-8-20(24)22-16-5-3-2-4-15(14)16/h2-9H,10-11H2,1H3,(H,22,24)
InChIKeyCTRRHKANAIPVPP-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.41
Rot. Bonds3

About 4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one

4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one (PubChem CID 3186986) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one
PubChem CID3186986
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one
SMILESCc1cc2cc3c(cc2nc1SCc1cc(=O)[nH]c2ccccc12)OCO3
InChIInChI=1S/C21H16N2O3S/c1-12-6-13-7-18-19(26-11-25-18)9-17(13)23-21(12)27-10-14-8-20(24)22-16-5-3-2-4-15(14)16/h2-9H,10-11H2,1H3,(H,22,24)
InChIKeyCTRRHKANAIPVPP-UHFFFAOYSA-N
XLogP4.41
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 649622
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CID 650077
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CID 651585
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CID 652308
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CID 655508
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CID 661763
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CID 855567
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CID 859502
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CID 859504
CID 859504

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one?
The IUPAC name of 4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one (CID 3186986) is 4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one is Cc1cc2cc3c(cc2nc1SCc1cc(=O)[nH]c2ccccc12)OCO3.
What is the InChIKey of 4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one?
The InChIKey is CTRRHKANAIPVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-12-6-13-7-18-19(26-11-25-18)9-17(13)23-21(12)27-10-14-8-20(24)22-16-5-3-2-4-15(14)16/h2-9H,10-11H2,1H3,(H,22,24).
What are the key properties of 4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one?
4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one has a molecular weight of 376.44 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 3186986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).