N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide

C27H26F3N3O5S2 — CID 153327523

About N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide

N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 153327523) has the molecular formula C27H26F3N3O5S2 and a molecular weight of 593.65 g/mol. Its IUPAC name is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 153327523
• Molecular Formula: C27H26F3N3O5S2
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.13
• IUPAC Name: N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2sc3nc(C)nc(OCc4ccc(C(F)(F)F)cc4)c3c2C)cc1
• InChI: InChI=1S/C27H26F3N3O5S2/c1-4-40(36,37)20-11-7-18(8-12-20)21(13-34)33-24(35)23-15(2)22-25(31-16(3)32-26(22)39-23)38-14-17-5-9-19(10-6-17)27(28,29)30/h5-12,21,34H,4,13-14H2,1-3H3,(H,33,35)
• InChIKey: QWIZLQLXQFUUJO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide (CID 153327523) is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide is CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2sc3nc(C)nc(OCc4ccc(C(F)(F)F)cc4)c3c2C)cc1.

What is the InChIKey of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is QWIZLQLXQFUUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5S2/c1-4-40(36,37)20-11-7-18(8-12-20)21(13-34)33-24(35)23-15(2)22-25(31-16(3)32-26(22)39-23)38-14-17-5-9-19(10-6-17)27(28,29)30/h5-12,21,34H,4,13-14H2,1-3H3,(H,33,35).

What are the key properties of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide?

N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 593.65 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 153327523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).