7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C23H24N4O3S2 — CID 42893888

IUPAC7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3CCc4cc(OC)c(OC)cc4C3c3cccs3)nc2s1
InChIInChI=1S/C23H24N4O3S2/c1-4-20-25-27-21(28)11-15(24-23(27)32-20)13-26-8-7-14-10-17(29-2)18(30-3)12-16(14)22(26)19-6-5-9-31-19/h5-6,9-12,22H,4,7-8,13H2,1-3H3
InChIKeyCTDHMJMBDACRRR-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.94
Rot. Bonds6

About 7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42893888) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID42893888
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Name7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3CCc4cc(OC)c(OC)cc4C3c3cccs3)nc2s1
InChIInChI=1S/C23H24N4O3S2/c1-4-20-25-27-21(28)11-15(24-23(27)32-20)13-26-8-7-14-10-17(29-2)18(30-3)12-16(14)22(26)19-6-5-9-31-19/h5-6,9-12,22H,4,7-8,13H2,1-3H3
InChIKeyCTDHMJMBDACRRR-UHFFFAOYSA-N
XLogP3.94
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 30282239
3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole
CID 86911859
5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole
CID 9453722
5-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one
CID 17485781
4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
CID 124564392
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55503533
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)acetamide
CID 51171675
1-[2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]imidazolidin-2-one
CID 9288707
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(methylcarbamoyl)acetamide
CID 51199578
2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 41134859
2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline
CID 87013478
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273

Frequently Asked Questions

What is the IUPAC name of 7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 42893888) is 7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN3CCc4cc(OC)c(OC)cc4C3c3cccs3)nc2s1.
What is the InChIKey of 7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CTDHMJMBDACRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-4-20-25-27-21(28)11-15(24-23(27)32-20)13-26-8-7-14-10-17(29-2)18(30-3)12-16(14)22(26)19-6-5-9-31-19/h5-6,9-12,22H,4,7-8,13H2,1-3H3.
What are the key properties of 7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 468.60 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42893888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).