N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

C28H26N4O2S2 — CID 23917119

About N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (PubChem CID 23917119) has the molecular formula C28H26N4O2S2 and a molecular weight of 514.68 g/mol. Its IUPAC name is N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
• PubChem CID: 23917119
• Molecular Formula: C28H26N4O2S2
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.15
• IUPAC Name: N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
• SMILES: CCn1c(SCCC(=O)Nc2sc3c(c2C#N)CCC(c2ccccc2)C3)nc2ccccc2c1=O
• InChI: InChI=1S/C28H26N4O2S2/c1-2-32-27(34)21-10-6-7-11-23(21)30-28(32)35-15-14-25(33)31-26-22(17-29)20-13-12-19(16-24(20)36-26)18-8-4-3-5-9-18/h3-11,19H,2,12-16H2,1H3,(H,31,33)
• InChIKey: XRBMZKGBLFBGLZ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 87.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?

The IUPAC name of N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (CID 23917119) is N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.

What is the SMILES notation for N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?

The canonical SMILES for N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is CCn1c(SCCC(=O)Nc2sc3c(c2C#N)CCC(c2ccccc2)C3)nc2ccccc2c1=O.

What is the InChIKey of N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?

The InChIKey is XRBMZKGBLFBGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S2/c1-2-32-27(34)21-10-6-7-11-23(21)30-28(32)35-15-14-25(33)31-26-22(17-29)20-13-12-19(16-24(20)36-26)18-8-4-3-5-9-18/h3-11,19H,2,12-16H2,1H3,(H,31,33).

What are the key properties of N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?

N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 514.68 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 23917119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).