7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C26H34N4O3S — CID 123287299

About 7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 123287299) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is 7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 123287299
• Molecular Formula: C26H34N4O3S
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.24
• IUPAC Name: 7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CCC1(C(=O)N(C)CCOC)CCc2c(sc3ncnc(Nc4cc(C)c(C)cc4OC)c23)C1
• InChI: InChI=1S/C26H34N4O3S/c1-7-26(25(31)30(4)10-11-32-5)9-8-18-21(14-26)34-24-22(18)23(27-15-28-24)29-19-12-16(2)17(3)13-20(19)33-6/h12-13,15H,7-11,14H2,1-6H3,(H,27,28,29)
• InChIKey: RROJLCVSMVXLEF-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of 7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 123287299) is 7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for 7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CCC1(C(=O)N(C)CCOC)CCc2c(sc3ncnc(Nc4cc(C)c(C)cc4OC)c23)C1.

What is the InChIKey of 7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is RROJLCVSMVXLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-7-26(25(31)30(4)10-11-32-5)9-8-18-21(14-26)34-24-22(18)23(27-15-28-24)29-19-12-16(2)17(3)13-20(19)33-6/h12-13,15H,7-11,14H2,1-6H3,(H,27,28,29).

What are the key properties of 7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 482.65 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123287299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).