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

C23H18ClN3O4S — CID 171903183

IUPAC6-(2-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5cc(OC)ccc45)C(=O)C3S2)c1
InChIInChI=1S/C23H18ClN3O4S/c1-30-13-3-5-15-12(7-13)10-25-11-19(15)27-22(28)21-18(26-23(27)29)9-20(32-21)16-8-14(31-2)4-6-17(16)24/h3-11,18,21H,1-2H3,(H,26,29)
InChIKeyYZVPZFRIVSVCEP-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.49
Rot. Bonds4

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

6-(2-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903183) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903183
Molecular FormulaC23H18ClN3O4S
Molecular Weight467.93 g/mol
Exact Mass467.07
IUPAC Name6-(2-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5cc(OC)ccc45)C(=O)C3S2)c1
InChIInChI=1S/C23H18ClN3O4S/c1-30-13-3-5-15-12(7-13)10-25-11-19(15)27-22(28)21-18(26-23(27)29)9-20(32-21)16-8-14(31-2)4-6-17(16)24/h3-11,18,21H,1-2H3,(H,26,29)
InChIKeyYZVPZFRIVSVCEP-UHFFFAOYSA-N
XLogP4.49
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903183) is 6-(2-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-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-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5cc(OC)ccc45)C(=O)C3S2)c1.
What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is YZVPZFRIVSVCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c1-30-13-3-5-15-12(7-13)10-25-11-19(15)27-22(28)21-18(26-23(27)29)9-20(32-21)16-8-14(31-2)4-6-17(16)24/h3-11,18,21H,1-2H3,(H,26,29).
What are the key properties of 6-(2-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 467.93 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).