2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C31H26N2O4S — CID 3970175

About 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3970175) has the molecular formula C31H26N2O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 3970175
• Molecular Formula: C31H26N2O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.16
• IUPAC Name: 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: N#Cc1c(SCC(=O)c2ccc(O)c(O)c2)nc2c(c1-c1ccc(OCc3ccccc3)cc1)CCCC2
• InChI: InChI=1S/C31H26N2O4S/c32-17-25-30(21-10-13-23(14-11-21)37-18-20-6-2-1-3-7-20)24-8-4-5-9-26(24)33-31(25)38-19-29(36)22-12-15-27(34)28(35)16-22/h1-3,6-7,10-16,34-35H,4-5,8-9,18-19H2
• InChIKey: LFSNDXGOTMTARJ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 103.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3970175) is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(SCC(=O)c2ccc(O)c(O)c2)nc2c(c1-c1ccc(OCc3ccccc3)cc1)CCCC2.

What is the InChIKey of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is LFSNDXGOTMTARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O4S/c32-17-25-30(21-10-13-23(14-11-21)37-18-20-6-2-1-3-7-20)24-8-4-5-9-26(24)33-31(25)38-19-29(36)22-12-15-27(34)28(35)16-22/h1-3,6-7,10-16,34-35H,4-5,8-9,18-19H2.

What are the key properties of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?

2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 522.63 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3970175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).