N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide

C16H13F3N4O3S — CID 42633119

IUPACN-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NCCO)c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)26-10-3-1-9(2-4-10)23-13-11-7-12(14(25)20-5-6-24)27-15(11)22-8-21-13/h1-4,7-8,24H,5-6H2,(H,20,25)(H,21,22,23)
InChIKeyPEZCUUGXYBPXDQ-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.06
Rot. Bonds6

About N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide

N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42633119) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID42633119
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC NameN-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NCCO)c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)26-10-3-1-9(2-4-10)23-13-11-7-12(14(25)20-5-6-24)27-15(11)22-8-21-13/h1-4,7-8,24H,5-6H2,(H,20,25)(H,21,22,23)
InChIKeyPEZCUUGXYBPXDQ-UHFFFAOYSA-N
XLogP3.06
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 42633119) is N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide is O=C(NCCO)c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PEZCUUGXYBPXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c17-16(18,19)26-10-3-1-9(2-4-10)23-13-11-7-12(14(25)20-5-6-24)27-15(11)22-8-21-13/h1-4,7-8,24H,5-6H2,(H,20,25)(H,21,22,23).
What are the key properties of N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide?
N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 398.37 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42633119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).