2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile

C30H20N4O4S — CID 23997420

IUPAC2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C#N)c(SC3CC(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C3=O)n2)cc1
InChIInChI=1S/C30H20N4O4S/c1-37-22-13-8-18(9-14-22)23-15-10-20(17-31)29(33-23)39-26-16-27(35)34(30(26)36)21-11-6-19(7-12-21)28-32-24-4-2-3-5-25(24)38-28/h2-15,26H,16H2,1H3
InChIKeyOIMKCBALUCMXQT-UHFFFAOYSA-N
MW532.58 g/mol
LogP5.86
Rot. Bonds6

About 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile

2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile (PubChem CID 23997420) has the molecular formula C30H20N4O4S and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
PubChem CID23997420
Molecular FormulaC30H20N4O4S
Molecular Weight532.58 g/mol
Exact Mass532.12
IUPAC Name2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C#N)c(SC3CC(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C3=O)n2)cc1
InChIInChI=1S/C30H20N4O4S/c1-37-22-13-8-18(9-14-22)23-15-10-20(17-31)29(33-23)39-26-16-27(35)34(30(26)36)21-11-6-19(7-12-21)28-32-24-4-2-3-5-25(24)38-28/h2-15,26H,16H2,1H3
InChIKeyOIMKCBALUCMXQT-UHFFFAOYSA-N
XLogP5.86
TPSA109.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile (CID 23997420) is 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile is COc1ccc(-c2ccc(C#N)c(SC3CC(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C3=O)n2)cc1.
What is the InChIKey of 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is OIMKCBALUCMXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N4O4S/c1-37-22-13-8-18(9-14-22)23-15-10-20(17-31)29(33-23)39-26-16-27(35)34(30(26)36)21-11-6-19(7-12-21)28-32-24-4-2-3-5-25(24)38-28/h2-15,26H,16H2,1H3.
What are the key properties of 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 532.58 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 23997420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).