4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine

C21H15ClF3N3O2S2 — CID 2503896

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3nc(C)nc(Sc4ncc(C(F)(F)F)cc4Cl)c23)cc1OC
InChIInChI=1S/C21H15ClF3N3O2S2/c1-10-27-19-17(13(9-31-19)11-4-5-15(29-2)16(6-11)30-3)20(28-10)32-18-14(22)7-12(8-26-18)21(23,24)25/h4-9H,1-3H3
InChIKeyNDDFJOPAGALGQJ-UHFFFAOYSA-N
MW497.95 g/mol
LogP6.90
Rot. Bonds5

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine (PubChem CID 2503896) has the molecular formula C21H15ClF3N3O2S2 and a molecular weight of 497.95 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine
PubChem CID2503896
Molecular FormulaC21H15ClF3N3O2S2
Molecular Weight497.95 g/mol
Exact Mass497.02
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3nc(C)nc(Sc4ncc(C(F)(F)F)cc4Cl)c23)cc1OC
InChIInChI=1S/C21H15ClF3N3O2S2/c1-10-27-19-17(13(9-31-19)11-4-5-15(29-2)16(6-11)30-3)20(28-10)32-18-14(22)7-12(8-26-18)21(23,24)25/h4-9H,1-3H3
InChIKeyNDDFJOPAGALGQJ-UHFFFAOYSA-N
XLogP6.90
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.95
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine (CID 2503896) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine is COc1ccc(-c2csc3nc(C)nc(Sc4ncc(C(F)(F)F)cc4Cl)c23)cc1OC.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine?
The InChIKey is NDDFJOPAGALGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O2S2/c1-10-27-19-17(13(9-31-19)11-4-5-15(29-2)16(6-11)30-3)20(28-10)32-18-14(22)7-12(8-26-18)21(23,24)25/h4-9H,1-3H3.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine has a molecular weight of 497.95 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 2503896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).