7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile

C21H12ClFN4O3S2 — CID 171903527

IUPAC7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cc(C#N)sc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C21H12ClFN4O3S2/c1-30-16-3-11(12(22)4-13(16)23)17-5-14-19(32-17)20(28)27(21(29)26-14)15-8-25-7-9-2-10(6-24)31-18(9)15/h2-5,7-8,14,19H,1H3,(H,26,29)
InChIKeyFCKZXNKYCLOWKJ-UHFFFAOYSA-N
MW486.94 g/mol
LogP4.55
Rot. Bonds3

About 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile

7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile (PubChem CID 171903527) has the molecular formula C21H12ClFN4O3S2 and a molecular weight of 486.94 g/mol. Its IUPAC name is 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile
PubChem CID171903527
Molecular FormulaC21H12ClFN4O3S2
Molecular Weight486.94 g/mol
Exact Mass486.00
IUPAC Name7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cc(C#N)sc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C21H12ClFN4O3S2/c1-30-16-3-11(12(22)4-13(16)23)17-5-14-19(32-17)20(28)27(21(29)26-14)15-8-25-7-9-2-10(6-24)31-18(9)15/h2-5,7-8,14,19H,1H3,(H,26,29)
InChIKeyFCKZXNKYCLOWKJ-UHFFFAOYSA-N
XLogP4.55
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile?
The IUPAC name of 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile (CID 171903527) is 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile.
What is the SMILES notation for 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile?
The canonical SMILES for 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile is COc1cc(C2=CC3NC(=O)N(c4cncc5cc(C#N)sc45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile?
The InChIKey is FCKZXNKYCLOWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN4O3S2/c1-30-16-3-11(12(22)4-13(16)23)17-5-14-19(32-17)20(28)27(21(29)26-14)15-8-25-7-9-2-10(6-24)31-18(9)15/h2-5,7-8,14,19H,1H3,(H,26,29).
What are the key properties of 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile?
7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile has a molecular weight of 486.94 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile is sourced from PubChem (CID 171903527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).