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

C21H19ClN4O3S — CID 171902731

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-(2-chlorophenyl)-3-(4-morpholin-4-yl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cnccc1N1CCOCC1
InChIInChI=1S/C21H19ClN4O3S/c22-14-4-2-1-3-13(14)18-11-15-19(30-18)20(27)26(21(28)24-15)17-12-23-6-5-16(17)25-7-9-29-10-8-25/h1-6,11-12,15,19H,7-10H2,(H,24,28)
InChIKeyANNROWBTZLFHNE-UHFFFAOYSA-N
MW442.93 g/mol
LogP3.15
Rot. Bonds3

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

6-(2-chlorophenyl)-3-(4-morpholin-4-yl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902731) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-(4-morpholin-4-yl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-(4-morpholin-4-yl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902731
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Name6-(2-chlorophenyl)-3-(4-morpholin-4-yl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cnccc1N1CCOCC1
InChIInChI=1S/C21H19ClN4O3S/c22-14-4-2-1-3-13(14)18-11-15-19(30-18)20(27)26(21(28)24-15)17-12-23-6-5-16(17)25-7-9-29-10-8-25/h1-6,11-12,15,19H,7-10H2,(H,24,28)
InChIKeyANNROWBTZLFHNE-UHFFFAOYSA-N
XLogP3.15
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-(4-morpholin-4-yl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-3-(4-morpholin-4-yl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902731) is 6-(2-chlorophenyl)-3-(4-morpholin-4-yl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-3-(4-morpholin-4-yl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-(4-morpholin-4-yl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cnccc1N1CCOCC1.
What is the InChIKey of 6-(2-chlorophenyl)-3-(4-morpholin-4-yl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ANNROWBTZLFHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c22-14-4-2-1-3-13(14)18-11-15-19(30-18)20(27)26(21(28)24-15)17-12-23-6-5-16(17)25-7-9-29-10-8-25/h1-6,11-12,15,19H,7-10H2,(H,24,28).
What are the key properties of 6-(2-chlorophenyl)-3-(4-morpholin-4-yl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-(4-morpholin-4-yl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 442.93 g/mol, XLogP of 3.15, 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-(4-morpholin-4-yl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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