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

C21H15ClF3N5O3S — CID 171903071

IUPAC6-(2-chloro-5-methoxyphenyl)-3-[2-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5cn(CC(F)(F)F)nc45)C(=O)C3S2)c1
InChIInChI=1S/C21H15ClF3N5O3S/c1-33-11-2-3-13(22)12(4-11)16-5-14-18(34-16)19(31)30(20(32)27-14)15-7-26-6-10-8-29(28-17(10)15)9-21(23,24)25/h2-8,14,18H,9H2,1H3,(H,27,32)
InChIKeyLQDMKWURALJVOL-UHFFFAOYSA-N
MW509.90 g/mol
LogP4.24
Rot. Bonds4

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

6-(2-chloro-5-methoxyphenyl)-3-[2-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903071) has the molecular formula C21H15ClF3N5O3S and a molecular weight of 509.90 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-[2-(2,2,2-trifluoroethyl)pyrazolo[4,3-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-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903071
Molecular FormulaC21H15ClF3N5O3S
Molecular Weight509.90 g/mol
Exact Mass509.05
IUPAC Name6-(2-chloro-5-methoxyphenyl)-3-[2-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5cn(CC(F)(F)F)nc45)C(=O)C3S2)c1
InChIInChI=1S/C21H15ClF3N5O3S/c1-33-11-2-3-13(22)12(4-11)16-5-14-18(34-16)19(31)30(20(32)27-14)15-7-26-6-10-8-29(28-17(10)15)9-21(23,24)25/h2-8,14,18H,9H2,1H3,(H,27,32)
InChIKeyLQDMKWURALJVOL-UHFFFAOYSA-N
XLogP4.24
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-chloro-5-methoxyphenyl)-3-[2-(2,2,2-trifluoroethyl)pyrazolo[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

Related Compounds

US20240116946, Example 227
CID 171902815
US20240116946, Example 232
CID 171902820
US20240116946, Example 340
CID 171902928
US20240116946, Example 344
CID 171902932
US20240116946, Example 414
CID 171903002
US20240116946, Example 436
CID 171903024
US20240116946, Example 444
CID 171903026
US20240116946, Example 445
CID 171903027
US20240116946, Example 454
CID 171903034
US20240116946, Example 1034
CID 171903041
US20240116946, Example 482
CID 171903052
US20240116946, Example 487
CID 171903056

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[2-(2,2,2-trifluoroethyl)pyrazolo[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-5-methoxyphenyl)-3-[2-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903071) is 6-(2-chloro-5-methoxyphenyl)-3-[2-(2,2,2-trifluoroethyl)pyrazolo[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-5-methoxyphenyl)-3-[2-(2,2,2-trifluoroethyl)pyrazolo[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-5-methoxyphenyl)-3-[2-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5cn(CC(F)(F)F)nc45)C(=O)C3S2)c1.
What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-3-[2-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is LQDMKWURALJVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O3S/c1-33-11-2-3-13(22)12(4-11)16-5-14-18(34-16)19(31)30(20(32)27-14)15-7-26-6-10-8-29(28-17(10)15)9-21(23,24)25/h2-8,14,18H,9H2,1H3,(H,27,32).
What are the key properties of 6-(2-chloro-5-methoxyphenyl)-3-[2-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-5-methoxyphenyl)-3-[2-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 509.90 g/mol, XLogP of 4.24, 4 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-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).