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

C26H19ClF4N4O4S — CID 171902817

IUPAC6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CC(F)(F)OC(F)(F)C6)cc45)C(=O)C3S2)c1
InChIInChI=1S/C26H19ClF4N4O4S/c1-38-15-4-5-18(27)17(7-15)21-8-19-22(40-21)23(36)35(24(37)33-19)20-10-32-9-13-2-3-14(6-16(13)20)34-11-25(28,29)39-26(30,31)12-34/h2-10,19,22H,11-12H2,1H3,(H,33,37)
InChIKeyPDQMRQVAVBMFFD-UHFFFAOYSA-N
MW594.97 g/mol
LogP5.50
Rot. Bonds4

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

6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902817) has the molecular formula C26H19ClF4N4O4S and a molecular weight of 594.97 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902817
Molecular FormulaC26H19ClF4N4O4S
Molecular Weight594.97 g/mol
Exact Mass594.08
IUPAC Name6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CC(F)(F)OC(F)(F)C6)cc45)C(=O)C3S2)c1
InChIInChI=1S/C26H19ClF4N4O4S/c1-38-15-4-5-18(27)17(7-15)21-8-19-22(40-21)23(36)35(24(37)33-19)20-10-32-9-13-2-3-14(6-16(13)20)34-11-25(28,29)39-26(30,31)12-34/h2-10,19,22H,11-12H2,1H3,(H,33,37)
InChIKeyPDQMRQVAVBMFFD-UHFFFAOYSA-N
XLogP5.50
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.97
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902817) is 6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-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-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CC(F)(F)OC(F)(F)C6)cc45)C(=O)C3S2)c1.
What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is PDQMRQVAVBMFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF4N4O4S/c1-38-15-4-5-18(27)17(7-15)21-8-19-22(40-21)23(36)35(24(37)33-19)20-10-32-9-13-2-3-14(6-16(13)20)34-11-25(28,29)39-26(30,31)12-34/h2-10,19,22H,11-12H2,1H3,(H,33,37).
What are the key properties of 6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 594.97 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).