ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H20ClN3O2S — CID 22693213

About ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 22693213) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 22693213
• Molecular Formula: C20H20ClN3O2S
• Molecular Weight: 401.92 g/mol
• Exact Mass: 401.10
• IUPAC Name: ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(Nc2nc(Cl)nc3ccccc23)sc2c1CCC(C)C2
• InChI: InChI=1S/C20H20ClN3O2S/c1-3-26-19(25)16-13-9-8-11(2)10-15(13)27-18(16)23-17-12-6-4-5-7-14(12)22-20(21)24-17/h4-7,11H,3,8-10H2,1-2H3,(H,22,23,24)
• InChIKey: WIDLFBNEHJZTEF-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.92
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 22693213) is ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(Nc2nc(Cl)nc3ccccc23)sc2c1CCC(C)C2.

What is the InChIKey of ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WIDLFBNEHJZTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-3-26-19(25)16-13-9-8-11(2)10-15(13)27-18(16)23-17-12-6-4-5-7-14(12)22-20(21)24-17/h4-7,11H,3,8-10H2,1-2H3,(H,22,23,24).

What are the key properties of ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 401.92 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 22693213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).