6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione

C20H14ClN5O3S — CID 170772922

IUPAC6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(-c2cc3[nH]c(=O)n(-c4cncc5c4cnn5C)c(=O)c3s2)c1
InChIInChI=1S/C20H14ClN5O3S/c1-25-15-8-22-9-16(12(15)7-23-25)26-19(27)18-14(24-20(26)28)6-17(30-18)11-5-10(29-2)3-4-13(11)21/h3-9H,1-2H3,(H,24,28)
InChIKeyYCMWMPNJGCTQJT-UHFFFAOYSA-N
MW439.88 g/mol
LogP3.35
Rot. Bonds3

About 6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170772922) has the molecular formula C20H14ClN5O3S and a molecular weight of 439.88 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170772922
Molecular FormulaC20H14ClN5O3S
Molecular Weight439.88 g/mol
Exact Mass439.05
IUPAC Name6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(-c2cc3[nH]c(=O)n(-c4cncc5c4cnn5C)c(=O)c3s2)c1
InChIInChI=1S/C20H14ClN5O3S/c1-25-15-8-22-9-16(12(15)7-23-25)26-19(27)18-14(24-20(26)28)6-17(30-18)11-5-10(29-2)3-4-13(11)21/h3-9H,1-2H3,(H,24,28)
InChIKeyYCMWMPNJGCTQJT-UHFFFAOYSA-N
XLogP3.35
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170772922) is 6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(-c2cc3[nH]c(=O)n(-c4cncc5c4cnn5C)c(=O)c3s2)c1.
What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is YCMWMPNJGCTQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O3S/c1-25-15-8-22-9-16(12(15)7-23-25)26-19(27)18-14(24-20(26)28)6-17(30-18)11-5-10(29-2)3-4-13(11)21/h3-9H,1-2H3,(H,24,28).
What are the key properties of 6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 439.88 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).