6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H16ClN3O2S — CID 171902699

IUPAC6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc2cncc(N3C(=O)NC4C=C(c5ccccc5Cl)SC4C3=O)c2c1
InChIInChI=1S/C22H16ClN3O2S/c1-12-6-7-13-10-24-11-18(15(13)8-12)26-21(27)20-17(25-22(26)28)9-19(29-20)14-4-2-3-5-16(14)23/h2-11,17,20H,1H3,(H,25,28)
InChIKeyVCCIBZAPNULTKI-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.78
Rot. Bonds2

About 6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902699) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902699
Molecular FormulaC22H16ClN3O2S
Molecular Weight421.91 g/mol
Exact Mass421.07
IUPAC Name6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc2cncc(N3C(=O)NC4C=C(c5ccccc5Cl)SC4C3=O)c2c1
InChIInChI=1S/C22H16ClN3O2S/c1-12-6-7-13-10-24-11-18(15(13)8-12)26-21(27)20-17(25-22(26)28)9-19(29-20)14-4-2-3-5-16(14)23/h2-11,17,20H,1H3,(H,25,28)
InChIKeyVCCIBZAPNULTKI-UHFFFAOYSA-N
XLogP4.78
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-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
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
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-(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-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903029
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
6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903265
3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902618
6-(2-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903183
6-(2-chloro-4-methyl-3-pyridinyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902878
6-[2-chloro-5-methoxy-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903100

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902699) is 6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cc1ccc2cncc(N3C(=O)NC4C=C(c5ccccc5Cl)SC4C3=O)c2c1.
What is the InChIKey of 6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is VCCIBZAPNULTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c1-12-6-7-13-10-24-11-18(15(13)8-12)26-21(27)20-17(25-22(26)28)9-19(29-20)14-4-2-3-5-16(14)23/h2-11,17,20H,1H3,(H,25,28).
What are the key properties of 6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 421.91 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).