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

C23H15ClF3N3O3S — CID 171903100

IUPAC6-[2-chloro-5-methoxy-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C23H15ClF3N3O3S/c1-33-18-6-13(15(24)7-14(18)23(25,26)27)19-8-16-20(34-19)21(31)30(22(32)29-16)17-10-28-9-11-4-2-3-5-12(11)17/h2-10,16,20H,1H3,(H,29,32)
InChIKeyMVMISEAFUNXSIA-UHFFFAOYSA-N
MW505.91 g/mol
LogP5.50
Rot. Bonds3

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

6-[2-chloro-5-methoxy-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903100) has the molecular formula C23H15ClF3N3O3S and a molecular weight of 505.91 g/mol. Its IUPAC name is 6-[2-chloro-5-methoxy-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-chloro-5-methoxy-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903100
Molecular FormulaC23H15ClF3N3O3S
Molecular Weight505.91 g/mol
Exact Mass505.05
IUPAC Name6-[2-chloro-5-methoxy-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C23H15ClF3N3O3S/c1-33-18-6-13(15(24)7-14(18)23(25,26)27)19-8-16-20(34-19)21(31)30(22(32)29-16)17-10-28-9-11-4-2-3-5-12(11)17/h2-10,16,20H,1H3,(H,29,32)
InChIKeyMVMISEAFUNXSIA-UHFFFAOYSA-N
XLogP5.50
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.91
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[2-chloro-5-methoxy-4-(trifluoromethyl)phenyl]-3-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-methoxy-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 6-[2-chloro-5-methoxy-4-(trifluoromethyl)phenyl]-3-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-methoxy-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-chloro-5-methoxy-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(Cl)cc1C(F)(F)F.
What is the InChIKey of 6-[2-chloro-5-methoxy-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is MVMISEAFUNXSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N3O3S/c1-33-18-6-13(15(24)7-14(18)23(25,26)27)19-8-16-20(34-19)21(31)30(22(32)29-16)17-10-28-9-11-4-2-3-5-12(11)17/h2-10,16,20H,1H3,(H,29,32).
What are the key properties of 6-[2-chloro-5-methoxy-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-[2-chloro-5-methoxy-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 505.91 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-methoxy-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).