6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C21H15ClN4O3S — CID 171903029

IUPAC6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc2cncc(N3C(=O)NC4C=C(c5ccccc5Cl)SC4C3=O)c2n1
InChIInChI=1S/C21H15ClN4O3S/c1-29-17-7-6-11-9-23-10-15(18(11)25-17)26-20(27)19-14(24-21(26)28)8-16(30-19)12-4-2-3-5-13(12)22/h2-10,14,19H,1H3,(H,24,28)
InChIKeyGSSGTRUPPLLDAN-UHFFFAOYSA-N
MW438.90 g/mol
LogP3.87
Rot. Bonds3

About 6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903029) has the molecular formula C21H15ClN4O3S and a molecular weight of 438.90 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903029
Molecular FormulaC21H15ClN4O3S
Molecular Weight438.90 g/mol
Exact Mass438.06
IUPAC Name6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc2cncc(N3C(=O)NC4C=C(c5ccccc5Cl)SC4C3=O)c2n1
InChIInChI=1S/C21H15ClN4O3S/c1-29-17-7-6-11-9-23-10-15(18(11)25-17)26-20(27)19-14(24-21(26)28)8-16(30-19)12-4-2-3-5-13(12)22/h2-10,14,19H,1H3,(H,24,28)
InChIKeyGSSGTRUPPLLDAN-UHFFFAOYSA-N
XLogP3.87
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 53.87
H-Bond Donors ≤ 51
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
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-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903060
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-(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-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-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903155
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
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-(4-morpholin-4-yl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902731
6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903144

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc2cncc(N3C(=O)NC4C=C(c5ccccc5Cl)SC4C3=O)c2n1.
What is the InChIKey of 6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is GSSGTRUPPLLDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O3S/c1-29-17-7-6-11-9-23-10-15(18(11)25-17)26-20(27)19-14(24-21(26)28)8-16(30-19)12-4-2-3-5-13(12)22/h2-10,14,19H,1H3,(H,24,28).
What are the key properties of 6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 438.90 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).