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

C27H32F3N3O5S2 — CID 153327486

IUPACN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(CO)NC(=O)c2sc3nc(C)nc(OCC4CCC(C(F)(F)F)CC4)c3c2C)cc1
InChIInChI=1S/C27H32F3N3O5S2/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/h7-8,11-12,17,19,21,34H,4-6,9-10,13-14H2,1-3H3,(H,33,35)
InChIKeySSZDRJCCTKAVKF-UHFFFAOYSA-N
MW599.70 g/mol
LogP5.31
Rot. Bonds9

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

N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 153327486) has the molecular formula C27H32F3N3O5S2 and a molecular weight of 599.70 g/mol. Its IUPAC name is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID153327486
Molecular FormulaC27H32F3N3O5S2
Molecular Weight599.70 g/mol
Exact Mass599.17
IUPAC NameN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(CO)NC(=O)c2sc3nc(C)nc(OCC4CCC(C(F)(F)F)CC4)c3c2C)cc1
InChIInChI=1S/C27H32F3N3O5S2/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/h7-8,11-12,17,19,21,34H,4-6,9-10,13-14H2,1-3H3,(H,33,35)
InChIKeySSZDRJCCTKAVKF-UHFFFAOYSA-N
XLogP5.31
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide (CID 153327486) is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)cyclohexyl]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)cyclohexyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)cyclohexyl]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)cyclohexyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SSZDRJCCTKAVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O5S2/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/h7-8,11-12,17,19,21,34H,4-6,9-10,13-14H2,1-3H3,(H,33,35).
What are the key properties of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide?
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 599.70 g/mol, XLogP of 5.31, 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)cyclohexyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 153327486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).