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

C21H17ClFN5O3S — CID 171903276

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCCn1ncc2cncc(N3C(=O)NC4C=C(c5cc(OC)c(F)cc5Cl)SC4C3=O)c21
InChIInChI=1S/C21H17ClFN5O3S/c1-3-27-18-10(8-25-27)7-24-9-15(18)28-20(29)19-14(26-21(28)30)6-17(32-19)11-4-16(31-2)13(23)5-12(11)22/h4-9,14,19H,3H2,1-2H3,(H,26,30)
InChIKeyYFSXYBXUUVTCGH-UHFFFAOYSA-N
MW473.92 g/mol
LogP3.83
Rot. Bonds4

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

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903276) has the molecular formula C21H17ClFN5O3S and a molecular weight of 473.92 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethylpyrazolo[4,3-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-(1-ethylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903276
Molecular FormulaC21H17ClFN5O3S
Molecular Weight473.92 g/mol
Exact Mass473.07
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCCn1ncc2cncc(N3C(=O)NC4C=C(c5cc(OC)c(F)cc5Cl)SC4C3=O)c21
InChIInChI=1S/C21H17ClFN5O3S/c1-3-27-18-10(8-25-27)7-24-9-15(18)28-20(29)19-14(26-21(28)30)6-17(32-19)11-4-16(31-2)13(23)5-12(11)22/h4-9,14,19H,3H2,1-2H3,(H,26,30)
InChIKeyYFSXYBXUUVTCGH-UHFFFAOYSA-N
XLogP3.83
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethylpyrazolo[4,3-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-4-fluoro-5-methoxyphenyl)-3-(1-ethylpyrazolo[4,3-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-(1-ethylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903276) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethylpyrazolo[4,3-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-(1-ethylpyrazolo[4,3-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-(1-ethylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is CCn1ncc2cncc(N3C(=O)NC4C=C(c5cc(OC)c(F)cc5Cl)SC4C3=O)c21.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is YFSXYBXUUVTCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3S/c1-3-27-18-10(8-25-27)7-24-9-15(18)28-20(29)19-14(26-21(28)30)6-17(32-19)11-4-16(31-2)13(23)5-12(11)22/h4-9,14,19H,3H2,1-2H3,(H,26,30).
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 473.92 g/mol, XLogP of 3.83, 4 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-(1-ethylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).