5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole

C18H18ClN3O2S2 — CID 9453722

IUPAC5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)N(Cc1nnsc1Cl)CC2
InChIInChI=1S/C18H18ClN3O2S2/c1-23-14-8-11-5-6-22(10-13-18(19)26-21-20-13)17(16-4-3-7-25-16)12(11)9-15(14)24-2/h3-4,7-9,17H,5-6,10H2,1-2H3/t17-/m0/s1
InChIKeyMQGPSJHBYNWVBO-KRWDZBQOSA-N
MW407.95 g/mol
LogP4.42
Rot. Bonds5

About 5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole

5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole (PubChem CID 9453722) has the molecular formula C18H18ClN3O2S2 and a molecular weight of 407.95 g/mol. Its IUPAC name is 5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole
PubChem CID9453722
Molecular FormulaC18H18ClN3O2S2
Molecular Weight407.95 g/mol
Exact Mass407.05
IUPAC Name5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)N(Cc1nnsc1Cl)CC2
InChIInChI=1S/C18H18ClN3O2S2/c1-23-14-8-11-5-6-22(10-13-18(19)26-21-20-13)17(16-4-3-7-25-16)12(11)9-15(14)24-2/h3-4,7-9,17H,5-6,10H2,1-2H3/t17-/m0/s1
InChIKeyMQGPSJHBYNWVBO-KRWDZBQOSA-N
XLogP4.42
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-4-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole
CID 31429466
5-[(5-chlorothiadiazol-4-yl)methyl]-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 24513127
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-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one
CID 17485781
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
4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
CID 124564392
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)acetamide
CID 51171675
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
4-[(5-chlorothiadiazol-4-yl)methyl]-3-thiophen-2-ylpiperazin-2-one
CID 71986542
6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 56807771
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
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(methylcarbamoyl)acetamide
CID 51199578

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole?
The IUPAC name of 5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole (CID 9453722) is 5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole is COc1cc2c(cc1OC)[C@@H](c1cccs1)N(Cc1nnsc1Cl)CC2.
What is the InChIKey of 5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole?
The InChIKey is MQGPSJHBYNWVBO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18ClN3O2S2/c1-23-14-8-11-5-6-22(10-13-18(19)26-21-20-13)17(16-4-3-7-25-16)12(11)9-15(14)24-2/h3-4,7-9,17H,5-6,10H2,1-2H3/t17-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole?
5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole has a molecular weight of 407.95 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole is sourced from PubChem (CID 9453722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).