(5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C26H20ClN5O3S — CID 136876089

About (5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876089) has the molecular formula C26H20ClN5O3S and a molecular weight of 518.00 g/mol. Its IUPAC name is (5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 136876089
• Molecular Formula: C26H20ClN5O3S
• Molecular Weight: 518.00 g/mol
• Exact Mass: 517.10
• IUPAC Name: (5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
• SMILES: O=C1C[C@H](C(=O)Nc2ccccc2Sc2ccccc2)c2c(nc(Nc3cccc(Cl)c3)[nH]c2=O)N1
• InChI: InChI=1S/C26H20ClN5O3S/c27-15-7-6-8-16(13-15)28-26-31-23-22(25(35)32-26)18(14-21(33)30-23)24(34)29-19-11-4-5-12-20(19)36-17-9-2-1-3-10-17/h1-13,18H,14H2,(H,29,34)(H3,28,30,31,32,33,35)/t18-/m0/s1
• InChIKey: QKKKOMBSYKPLFI-SFHVURJKSA-N
• XLogP: 5.38
• TPSA: 115.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.00
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of (5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136876089) is (5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for (5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for (5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is O=C1C[C@H](C(=O)Nc2ccccc2Sc2ccccc2)c2c(nc(Nc3cccc(Cl)c3)[nH]c2=O)N1.

What is the InChIKey of (5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is QKKKOMBSYKPLFI-SFHVURJKSA-N. The full InChI is InChI=1S/C26H20ClN5O3S/c27-15-7-6-8-16(13-15)28-26-31-23-22(25(35)32-26)18(14-21(33)30-23)24(34)29-19-11-4-5-12-20(19)36-17-9-2-1-3-10-17/h1-13,18H,14H2,(H,29,34)(H3,28,30,31,32,33,35)/t18-/m0/s1.

What are the key properties of (5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

(5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 518.00 g/mol, XLogP of 5.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).