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

C22H17ClFN5O3S — CID 170773329

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCCn1c(C)nc2cncc(-n3c(=O)[nH]c4cc(-c5cc(OC)c(F)cc5Cl)sc4c3=O)c21
InChIInChI=1S/C22H17ClFN5O3S/c1-4-28-10(2)26-15-8-25-9-16(19(15)28)29-21(30)20-14(27-22(29)31)7-18(33-20)11-5-17(32-3)13(24)6-12(11)23/h5-9H,4H2,1-3H3,(H,27,31)
InChIKeyTWQOFCVBSOARHX-UHFFFAOYSA-N
MW485.93 g/mol
LogP4.28
Rot. Bonds4

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

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170773329) has the molecular formula C22H17ClFN5O3S and a molecular weight of 485.93 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170773329
Molecular FormulaC22H17ClFN5O3S
Molecular Weight485.93 g/mol
Exact Mass485.07
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCCn1c(C)nc2cncc(-n3c(=O)[nH]c4cc(-c5cc(OC)c(F)cc5Cl)sc4c3=O)c21
InChIInChI=1S/C22H17ClFN5O3S/c1-4-28-10(2)26-15-8-25-9-16(19(15)28)29-21(30)20-14(27-22(29)31)7-18(33-20)11-5-17(32-3)13(24)6-12(11)23/h5-9H,4H2,1-3H3,(H,27,31)
InChIKeyTWQOFCVBSOARHX-UHFFFAOYSA-N
XLogP4.28
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-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-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170773329) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is CCn1c(C)nc2cncc(-n3c(=O)[nH]c4cc(-c5cc(OC)c(F)cc5Cl)sc4c3=O)c21.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is TWQOFCVBSOARHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O3S/c1-4-28-10(2)26-15-8-25-9-16(19(15)28)29-21(30)20-14(27-22(29)31)7-18(33-20)11-5-17(32-3)13(24)6-12(11)23/h5-9H,4H2,1-3H3,(H,27,31).
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 485.93 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170773329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).