6-(2-chloro-4-fluoro-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

C20H11ClF4N4O3S2 — CID 171903057

IUPAC6-(2-chloro-4-fluoro-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
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5nc(C(F)(F)F)sc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C20H11ClF4N4O3S2/c1-32-13-2-7(8(21)3-9(13)22)14-4-10-16(33-14)17(30)29(19(31)28-10)12-6-26-5-11-15(12)34-18(27-11)20(23,24)25/h2-6,10,16H,1H3,(H,28,31)
InChIKeyXBCGXXFUFASHCY-UHFFFAOYSA-N
MW530.91 g/mol
LogP5.09
Rot. Bonds3

About 6-(2-chloro-4-fluoro-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-4-fluoro-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 171903057) has the molecular formula C20H11ClF4N4O3S2 and a molecular weight of 530.91 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-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-4-fluoro-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 CID171903057
Molecular FormulaC20H11ClF4N4O3S2
Molecular Weight530.91 g/mol
Exact Mass529.99
IUPAC Name6-(2-chloro-4-fluoro-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
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5nc(C(F)(F)F)sc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C20H11ClF4N4O3S2/c1-32-13-2-7(8(21)3-9(13)22)14-4-10-16(33-14)17(30)29(19(31)28-10)12-6-26-5-11-15(12)34-18(27-11)20(23,24)25/h2-6,10,16H,1H3,(H,28,31)
InChIKeyXBCGXXFUFASHCY-UHFFFAOYSA-N
XLogP5.09
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.91
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-chloro-4-fluoro-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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-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-4-fluoro-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 171903057) is 6-(2-chloro-4-fluoro-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-4-fluoro-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-4-fluoro-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 COc1cc(C2=CC3NC(=O)N(c4cncc5nc(C(F)(F)F)sc45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-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 XBCGXXFUFASHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF4N4O3S2/c1-32-13-2-7(8(21)3-9(13)22)14-4-10-16(33-14)17(30)29(19(31)28-10)12-6-26-5-11-15(12)34-18(27-11)20(23,24)25/h2-6,10,16H,1H3,(H,28,31).
What are the key properties of 6-(2-chloro-4-fluoro-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-4-fluoro-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 530.91 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-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 171903057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).