6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C26H18ClN5O2S — CID 171902704

IUPAC6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cc(-c2cccc(Cl)c2C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)cnn1
InChIInChI=1S/C26H18ClN5O2S/c1-14-9-16(12-29-31-14)18-7-4-8-19(27)23(18)22-10-20-24(35-22)25(33)32(26(34)30-20)21-13-28-11-15-5-2-3-6-17(15)21/h2-13,20,24H,1H3,(H,30,34)
InChIKeyFYONRSASPOWDCG-UHFFFAOYSA-N
MW499.98 g/mol
LogP5.23
Rot. Bonds3

About 6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902704) has the molecular formula C26H18ClN5O2S and a molecular weight of 499.98 g/mol. Its IUPAC name is 6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902704
Molecular FormulaC26H18ClN5O2S
Molecular Weight499.98 g/mol
Exact Mass499.09
IUPAC Name6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cc(-c2cccc(Cl)c2C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)cnn1
InChIInChI=1S/C26H18ClN5O2S/c1-14-9-16(12-29-31-14)18-7-4-8-19(27)23(18)22-10-20-24(35-22)25(33)32(26(34)30-20)21-13-28-11-15-5-2-3-6-17(15)21/h2-13,20,24H,1H3,(H,30,34)
InChIKeyFYONRSASPOWDCG-UHFFFAOYSA-N
XLogP5.23
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.98
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-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-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902704) is 6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cc1cc(-c2cccc(Cl)c2C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)cnn1.
What is the InChIKey of 6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is FYONRSASPOWDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN5O2S/c1-14-9-16(12-29-31-14)18-7-4-8-19(27)23(18)22-10-20-24(35-22)25(33)32(26(34)30-20)21-13-28-11-15-5-2-3-6-17(15)21/h2-13,20,24H,1H3,(H,30,34).
What are the key properties of 6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 499.98 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-(6-methylpyridazin-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).