ethyl 4-[4-[[2-imino-3-(2-methyl-4-oxopentanethioyl)-1,3-thiazole-4-carbonyl]amino]-6,7-dimethoxyquinazolin-2-yl]piperazine-1-carboxylate

C27H33N7O6S2 — CID 88763940

About ethyl 4-[4-[[2-imino-3-(2-methyl-4-oxopentanethioyl)-1,3-thiazole-4-carbonyl]amino]-6,7-dimethoxyquinazolin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-[[2-imino-3-(2-methyl-4-oxopentanethioyl)-1,3-thiazole-4-carbonyl]amino]-6,7-dimethoxyquinazolin-2-yl]piperazine-1-carboxylate (PubChem CID 88763940) has the molecular formula C27H33N7O6S2 and a molecular weight of 615.74 g/mol. Its IUPAC name is ethyl 4-[4-[[2-imino-3-(2-methyl-4-oxopentanethioyl)-1,3-thiazole-4-carbonyl]amino]-6,7-dimethoxyquinazolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[2-imino-3-(2-methyl-4-oxopentanethioyl)-1,3-thiazole-4-carbonyl]amino]-6,7-dimethoxyquinazolin-2-yl]piperazine-1-carboxylate
• PubChem CID: 88763940
• Molecular Formula: C27H33N7O6S2
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.19
• IUPAC Name: ethyl 4-[4-[[2-imino-3-(2-methyl-4-oxopentanethioyl)-1,3-thiazole-4-carbonyl]amino]-6,7-dimethoxyquinazolin-2-yl]piperazine-1-carboxylate
• SMILES: [H]/N=c1\scc(C(=O)Nc2nc(N3CCN(C(=O)OCC)CC3)nc3cc(OC)c(OC)cc23)n1C(=S)C(C)CC(C)=O
• InChI: InChI=1S/C27H33N7O6S2/c1-6-40-27(37)33-9-7-32(8-10-33)26-29-18-13-21(39-5)20(38-4)12-17(18)22(31-26)30-23(36)19-14-42-25(28)34(19)24(41)15(2)11-16(3)35/h12-15,28H,6-11H2,1-5H3,(H,29,30,31,36)/b28-25-
• InChIKey: NRYPMXOLJMSJNV-FVDSYPCUSA-N
• XLogP: 3.31
• TPSA: 151.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-imino-3-(2-methyl-4-oxopentanethioyl)-1,3-thiazole-4-carbonyl]amino]-6,7-dimethoxyquinazolin-2-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[4-[[2-imino-3-(2-methyl-4-oxopentanethioyl)-1,3-thiazole-4-carbonyl]amino]-6,7-dimethoxyquinazolin-2-yl]piperazine-1-carboxylate (CID 88763940) is ethyl 4-[4-[[2-imino-3-(2-methyl-4-oxopentanethioyl)-1,3-thiazole-4-carbonyl]amino]-6,7-dimethoxyquinazolin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[[2-imino-3-(2-methyl-4-oxopentanethioyl)-1,3-thiazole-4-carbonyl]amino]-6,7-dimethoxyquinazolin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[[2-imino-3-(2-methyl-4-oxopentanethioyl)-1,3-thiazole-4-carbonyl]amino]-6,7-dimethoxyquinazolin-2-yl]piperazine-1-carboxylate is [H]/N=c1\scc(C(=O)Nc2nc(N3CCN(C(=O)OCC)CC3)nc3cc(OC)c(OC)cc23)n1C(=S)C(C)CC(C)=O.

What is the InChIKey of ethyl 4-[4-[[2-imino-3-(2-methyl-4-oxopentanethioyl)-1,3-thiazole-4-carbonyl]amino]-6,7-dimethoxyquinazolin-2-yl]piperazine-1-carboxylate?

The InChIKey is NRYPMXOLJMSJNV-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H33N7O6S2/c1-6-40-27(37)33-9-7-32(8-10-33)26-29-18-13-21(39-5)20(38-4)12-17(18)22(31-26)30-23(36)19-14-42-25(28)34(19)24(41)15(2)11-16(3)35/h12-15,28H,6-11H2,1-5H3,(H,29,30,31,36)/b28-25-.

What are the key properties of ethyl 4-[4-[[2-imino-3-(2-methyl-4-oxopentanethioyl)-1,3-thiazole-4-carbonyl]amino]-6,7-dimethoxyquinazolin-2-yl]piperazine-1-carboxylate?

ethyl 4-[4-[[2-imino-3-(2-methyl-4-oxopentanethioyl)-1,3-thiazole-4-carbonyl]amino]-6,7-dimethoxyquinazolin-2-yl]piperazine-1-carboxylate has a molecular weight of 615.74 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[2-imino-3-(2-methyl-4-oxopentanethioyl)-1,3-thiazole-4-carbonyl]amino]-6,7-dimethoxyquinazolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 88763940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).