[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate

C29H24N4O3S2 — CID 3921980

About [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate (PubChem CID 3921980) has the molecular formula C29H24N4O3S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

• Compound Name: [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate
• PubChem CID: 3921980
• Molecular Formula: C29H24N4O3S2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.13
• IUPAC Name: [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate
• SMILES: N#Cc1c(NC(=O)COC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)sc2c1CCCC2
• InChI: InChI=1S/C29H24N4O3S2/c30-16-22-21-13-7-8-14-25(21)38-28(22)33-26(34)17-36-27(35)18-37-29-31-23(19-9-3-1-4-10-19)15-24(32-29)20-11-5-2-6-12-20/h1-6,9-12,15H,7-8,13-14,17-18H2,(H,33,34)
• InChIKey: UVOFFIFUGBNYOK-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate?

The IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate (CID 3921980) is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate.

What is the SMILES notation for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate?

The canonical SMILES for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate is N#Cc1c(NC(=O)COC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)sc2c1CCCC2.

What is the InChIKey of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate?

The InChIKey is UVOFFIFUGBNYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3S2/c30-16-22-21-13-7-8-14-25(21)38-28(22)33-26(34)17-36-27(35)18-37-29-31-23(19-9-3-1-4-10-19)15-24(32-29)20-11-5-2-6-12-20/h1-6,9-12,15H,7-8,13-14,17-18H2,(H,33,34).

What are the key properties of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate?

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 540.67 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 3921980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).