6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C23H20ClN3O4S2 — CID 171903082

IUPAC6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5sc(C(C)(C)O)cc45)C(=O)C3S2)c1
InChIInChI=1S/C23H20ClN3O4S2/c1-23(2,30)19-7-13-16(9-25-10-18(13)32-19)27-21(28)20-15(26-22(27)29)8-17(33-20)12-6-11(31-3)4-5-14(12)24/h4-10,15,20,30H,1-3H3,(H,26,29)
InChIKeyWVGACVNVBWVTHF-UHFFFAOYSA-N
MW502.02 g/mol
LogP4.77
Rot. Bonds4

About 6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903082) has the molecular formula C23H20ClN3O4S2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903082
Molecular FormulaC23H20ClN3O4S2
Molecular Weight502.02 g/mol
Exact Mass501.06
IUPAC Name6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5sc(C(C)(C)O)cc45)C(=O)C3S2)c1
InChIInChI=1S/C23H20ClN3O4S2/c1-23(2,30)19-7-13-16(9-25-10-18(13)32-19)27-21(28)20-15(26-22(27)29)8-17(33-20)12-6-11(31-3)4-5-14(12)24/h4-10,15,20,30H,1-3H3,(H,26,29)
InChIKeyWVGACVNVBWVTHF-UHFFFAOYSA-N
XLogP4.77
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

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-5-methoxyphenyl)-3-(3-methylthieno[2,3-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903168
6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903144
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-3-methylthieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903219
6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903133
6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903165
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
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
4-methoxy-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile
CID 171903075
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-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903060

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903082) is 6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5sc(C(C)(C)O)cc45)C(=O)C3S2)c1.
What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is WVGACVNVBWVTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S2/c1-23(2,30)19-7-13-16(9-25-10-18(13)32-19)27-21(28)20-15(26-22(27)29)8-17(33-20)12-6-11(31-3)4-5-14(12)24/h4-10,15,20,30H,1-3H3,(H,26,29).
What are the key properties of 6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 502.02 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).