8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

C28H34N6O7S2 — CID 5300420

About 8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 5300420) has the molecular formula C28H34N6O7S2 and a molecular weight of 630.75 g/mol. Its IUPAC name is 8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 5300420
• Molecular Formula: C28H34N6O7S2
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.19
• IUPAC Name: 8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4sc(C(=O)OC(C)C)c(C)c4C(=O)OC(C)C)CC3)nc21
• InChI: InChI=1S/C28H34N6O7S2/c1-7-32-13-18(24(36)37)20(35)17-12-29-27(30-22(17)32)33-8-10-34(11-9-33)28(42)31-23-19(25(38)40-14(2)3)16(6)21(43-23)26(39)41-15(4)5/h12-15H,7-11H2,1-6H3,(H,31,42)(H,36,37)
• InChIKey: WFNQYNOBQNYMTC-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 156.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 5300420) is 8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4sc(C(=O)OC(C)C)c(C)c4C(=O)OC(C)C)CC3)nc21.

What is the InChIKey of 8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is WFNQYNOBQNYMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O7S2/c1-7-32-13-18(24(36)37)20(35)17-12-29-27(30-22(17)32)33-8-10-34(11-9-33)28(42)31-23-19(25(38)40-14(2)3)16(6)21(43-23)26(39)41-15(4)5/h12-15H,7-11H2,1-6H3,(H,31,42)(H,36,37).

What are the key properties of 8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 630.75 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 5300420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).