6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C23H24BrN3O3S — CID 1013438

IUPAC6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCC(=O)c3ccc(Br)cc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C23H24BrN3O3S/c1-23(2)11-17-18(12-25)22(31-14-20(28)15-3-5-16(24)6-4-15)26-21(19(17)13-30-23)27-7-9-29-10-8-27/h3-6H,7-11,13-14H2,1-2H3
InChIKeyFUWIQRCRAUNQST-UHFFFAOYSA-N
MW502.43 g/mol
LogP4.38
Rot. Bonds5

About 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 1013438) has the molecular formula C23H24BrN3O3S and a molecular weight of 502.43 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID1013438
Molecular FormulaC23H24BrN3O3S
Molecular Weight502.43 g/mol
Exact Mass501.07
IUPAC Name6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCC(=O)c3ccc(Br)cc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C23H24BrN3O3S/c1-23(2)11-17-18(12-25)22(31-14-20(28)15-3-5-16(24)6-4-15)26-21(19(17)13-30-23)27-7-9-29-10-8-27/h3-6H,7-11,13-14H2,1-2H3
InChIKeyFUWIQRCRAUNQST-UHFFFAOYSA-N
XLogP4.38
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 1013438) is 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCC(=O)c3ccc(Br)cc3)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is FUWIQRCRAUNQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O3S/c1-23(2)11-17-18(12-25)22(31-14-20(28)15-3-5-16(24)6-4-15)26-21(19(17)13-30-23)27-7-9-29-10-8-27/h3-6H,7-11,13-14H2,1-2H3.
What are the key properties of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 502.43 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 1013438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).