[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid

C24H19Cl2N5O5S — CID 155102108

About [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid

[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid (PubChem CID 155102108) has the molecular formula C24H19Cl2N5O5S and a molecular weight of 560.42 g/mol. Its IUPAC name is [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid
• PubChem CID: 155102108
• Molecular Formula: C24H19Cl2N5O5S
• Molecular Weight: 560.42 g/mol
• Exact Mass: 559.05
• IUPAC Name: [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid
• SMILES: C[C@@H]1Cc2c([nH]c(=S)n(-c3ccc4c(N(C)C(=O)O)noc4c3)c2=O)CN1C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H19Cl2N5O5S/c1-11-7-15-18(10-30(11)21(32)12-3-6-16(25)17(26)8-12)27-23(37)31(22(15)33)13-4-5-14-19(9-13)36-28-20(14)29(2)24(34)35/h3-6,8-9,11H,7,10H2,1-2H3,(H,27,37)(H,34,35)/t11-/m1/s1
• InChIKey: HFTCRGRBUCPUMQ-LLVKDONJSA-N
• XLogP: 5.04
• TPSA: 124.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.42
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid?

The IUPAC name of [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid (CID 155102108) is [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid.

What is the SMILES notation for [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid?

The canonical SMILES for [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid is C[C@@H]1Cc2c([nH]c(=S)n(-c3ccc4c(N(C)C(=O)O)noc4c3)c2=O)CN1C(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid?

The InChIKey is HFTCRGRBUCPUMQ-LLVKDONJSA-N. The full InChI is InChI=1S/C24H19Cl2N5O5S/c1-11-7-15-18(10-30(11)21(32)12-3-6-16(25)17(26)8-12)27-23(37)31(22(15)33)13-4-5-14-19(9-13)36-28-20(14)29(2)24(34)35/h3-6,8-9,11H,7,10H2,1-2H3,(H,27,37)(H,34,35)/t11-/m1/s1.

What are the key properties of [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid?

[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid has a molecular weight of 560.42 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl]-methylcarbamic acid is sourced from PubChem (CID 155102108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).