6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

C29H20ClN5O2S — CID 171902742

IUPAC6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESCn1cc2ccc(N3C(=O)N(c4cncc5ccccc45)C(=O)C4SC(c5ccccc5Cl)=CC43)cc2n1
InChIInChI=1S/C29H20ClN5O2S/c1-33-16-18-10-11-19(12-23(18)32-33)34-24-13-26(21-8-4-5-9-22(21)30)38-27(24)28(36)35(29(34)37)25-15-31-14-17-6-2-3-7-20(17)25/h2-16,24,27H,1H3
InChIKeyMJNBWHKJZLHVOU-UHFFFAOYSA-N
MW538.03 g/mol
LogP6.27
Rot. Bonds3

About 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902742) has the molecular formula C29H20ClN5O2S and a molecular weight of 538.03 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902742
Molecular FormulaC29H20ClN5O2S
Molecular Weight538.03 g/mol
Exact Mass537.10
IUPAC Name6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESCn1cc2ccc(N3C(=O)N(c4cncc5ccccc45)C(=O)C4SC(c5ccccc5Cl)=CC43)cc2n1
InChIInChI=1S/C29H20ClN5O2S/c1-33-16-18-10-11-19(12-23(18)32-33)34-24-13-26(21-8-4-5-9-22(21)30)38-27(24)28(36)35(29(34)37)25-15-31-14-17-6-2-3-7-20(17)25/h2-16,24,27H,1H3
InChIKeyMJNBWHKJZLHVOU-UHFFFAOYSA-N
XLogP6.27
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.03
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902699
5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile
CID 171903226
6-(2-chlorophenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902987
6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903094
6-[2-chloro-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902868
N-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide
CID 171902976
6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903007
6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 171903180
6-(2-chlorophenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903060
6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902977
3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902618
6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903260

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (CID 171902742) is 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is Cn1cc2ccc(N3C(=O)N(c4cncc5ccccc45)C(=O)C4SC(c5ccccc5Cl)=CC43)cc2n1.
What is the InChIKey of 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is MJNBWHKJZLHVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN5O2S/c1-33-16-18-10-11-19(12-23(18)32-33)34-24-13-26(21-8-4-5-9-22(21)30)38-27(24)28(36)35(29(34)37)25-15-31-14-17-6-2-3-7-20(17)25/h2-16,24,27H,1H3.
What are the key properties of 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 538.03 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).