2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C27H22Cl2N4O2S — CID 68588029

IUPAC2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)N1CCc2nc(SCc3ccccc3)n(-c3ccccc3)c(=O)c2C1
InChIInChI=1S/C27H22Cl2N4O2S/c28-19-11-12-24(22(29)15-19)30-26(35)32-14-13-23-21(16-32)25(34)33(20-9-5-2-6-10-20)27(31-23)36-17-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H,30,35)
InChIKeyVNMBPNPZRBMAJH-UHFFFAOYSA-N
MW537.47 g/mol
LogP6.42
Rot. Bonds5

About 2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 68588029) has the molecular formula C27H22Cl2N4O2S and a molecular weight of 537.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID68588029
Molecular FormulaC27H22Cl2N4O2S
Molecular Weight537.47 g/mol
Exact Mass536.08
IUPAC Name2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)N1CCc2nc(SCc3ccccc3)n(-c3ccccc3)c(=O)c2C1
InChIInChI=1S/C27H22Cl2N4O2S/c28-19-11-12-24(22(29)15-19)30-26(35)32-14-13-23-21(16-32)25(34)33(20-9-5-2-6-10-20)27(31-23)36-17-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H,30,35)
InChIKeyVNMBPNPZRBMAJH-UHFFFAOYSA-N
XLogP6.42
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 68588029) is 2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(Nc1ccc(Cl)cc1Cl)N1CCc2nc(SCc3ccccc3)n(-c3ccccc3)c(=O)c2C1.
What is the InChIKey of 2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is VNMBPNPZRBMAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O2S/c28-19-11-12-24(22(29)15-19)30-26(35)32-14-13-23-21(16-32)25(34)33(20-9-5-2-6-10-20)27(31-23)36-17-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H,30,35).
What are the key properties of 2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 537.47 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2,4-dichlorophenyl)-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 68588029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).