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

C22H14ClF2N3O3S — CID 171903026

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cccc(F)c45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C22H14ClF2N3O3S/c1-31-17-5-11(12(23)6-14(17)25)18-7-15-20(32-18)21(29)28(22(30)27-15)16-9-26-8-10-3-2-4-13(24)19(10)16/h2-9,15,20H,1H3,(H,27,30)
InChIKeyPACPSAQRGVCRFF-UHFFFAOYSA-N
MW473.89 g/mol
LogP4.76
Rot. Bonds3

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

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903026) has the molecular formula C22H14ClF2N3O3S and a molecular weight of 473.89 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903026
Molecular FormulaC22H14ClF2N3O3S
Molecular Weight473.89 g/mol
Exact Mass473.04
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cccc(F)c45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C22H14ClF2N3O3S/c1-31-17-5-11(12(23)6-14(17)25)18-7-15-20(32-18)21(29)28(22(30)27-15)16-9-26-8-10-3-2-4-13(24)19(10)16/h2-9,15,20H,1H3,(H,27,30)
InChIKeyPACPSAQRGVCRFF-UHFFFAOYSA-N
XLogP4.76
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

US20240116946, Example 14
CID 171902609
US20240116946, Example 178
CID 171902766
US20240116946, Example 181
CID 171902769
US20240116946, Example 211
CID 171902799
US20240116946, Example 212
CID 171902800
US20240116946, Example 221
CID 171902809
US20240116946, Example 224
CID 171902812
US20240116946, Example 227
CID 171902815
US20240116946, Example 229
CID 171902817
US20240116946, Example 232
CID 171902820
US20240116946, Example 286
CID 171902874
US20240116946, Example 299
CID 171902887

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903026) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5cccc(F)c45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is PACPSAQRGVCRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N3O3S/c1-31-17-5-11(12(23)6-14(17)25)18-7-15-20(32-18)21(29)28(22(30)27-15)16-9-26-8-10-3-2-4-13(24)19(10)16/h2-9,15,20H,1H3,(H,27,30).
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 473.89 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).