6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C20H12ClF3N4O3S2 — CID 171903056

IUPAC6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5nc(C(F)(F)F)sc45)C(=O)C3S2)c1
InChIInChI=1S/C20H12ClF3N4O3S2/c1-31-8-2-3-10(21)9(4-8)14-5-11-16(32-14)17(29)28(19(30)27-11)13-7-25-6-12-15(13)33-18(26-12)20(22,23)24/h2-7,11,16H,1H3,(H,27,30)
InChIKeyHOUJRKHFVSLCKQ-UHFFFAOYSA-N
MW512.92 g/mol
LogP4.95
Rot. Bonds3

About 6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903056) has the molecular formula C20H12ClF3N4O3S2 and a molecular weight of 512.92 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903056
Molecular FormulaC20H12ClF3N4O3S2
Molecular Weight512.92 g/mol
Exact Mass512.00
IUPAC Name6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5nc(C(F)(F)F)sc45)C(=O)C3S2)c1
InChIInChI=1S/C20H12ClF3N4O3S2/c1-31-8-2-3-10(21)9(4-8)14-5-11-16(32-14)17(29)28(19(30)27-11)13-7-25-6-12-15(13)33-18(26-12)20(22,23)24/h2-7,11,16H,1H3,(H,27,30)
InChIKeyHOUJRKHFVSLCKQ-UHFFFAOYSA-N
XLogP4.95
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.92
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione 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 6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903056) is 6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5nc(C(F)(F)F)sc45)C(=O)C3S2)c1.
What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is HOUJRKHFVSLCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O3S2/c1-31-8-2-3-10(21)9(4-8)14-5-11-16(32-14)17(29)28(19(30)27-11)13-7-25-6-12-15(13)33-18(26-12)20(22,23)24/h2-7,11,16H,1H3,(H,27,30).
What are the key properties of 6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 512.92 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxyphenyl)-3-[2-(trifluoromethyl)-[1,3]thiazolo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).