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

C20H13ClFN3O3S2 — CID 171903052

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5ccsc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C20H13ClFN3O3S2/c1-28-15-4-10(11(21)5-12(15)22)16-6-13-18(30-16)19(26)25(20(27)24-13)14-8-23-7-9-2-3-29-17(9)14/h2-8,13,18H,1H3,(H,24,27)
InChIKeyNEIKQVTVKWWWPM-UHFFFAOYSA-N
MW461.93 g/mol
LogP4.68
Rot. Bonds3

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

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903052) has the molecular formula C20H13ClFN3O3S2 and a molecular weight of 461.93 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-thieno[3,2-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-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903052
Molecular FormulaC20H13ClFN3O3S2
Molecular Weight461.93 g/mol
Exact Mass461.01
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5ccsc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C20H13ClFN3O3S2/c1-28-15-4-10(11(21)5-12(15)22)16-6-13-18(30-16)19(26)25(20(27)24-13)14-8-23-7-9-2-3-29-17(9)14/h2-8,13,18H,1H3,(H,24,27)
InChIKeyNEIKQVTVKWWWPM-UHFFFAOYSA-N
XLogP4.68
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydro-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-thieno[3,2-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-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903052) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-thieno[3,2-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-thieno[3,2-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-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5ccsc45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is NEIKQVTVKWWWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O3S2/c1-28-15-4-10(11(21)5-12(15)22)16-6-13-18(30-16)19(26)25(20(27)24-13)14-8-23-7-9-2-3-29-17(9)14/h2-8,13,18H,1H3,(H,24,27).
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 461.93 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).