methyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C25H22N4O3S2 — CID 42915790

IUPACmethyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C25H22N4O3S2/c1-32-24(31)20-14-17-8-5-6-9-18(17)15-28(20)22(30)16-34-25-27-26-23(21-12-7-13-33-21)29(25)19-10-3-2-4-11-19/h2-13,20H,14-16H2,1H3
InChIKeyLIKLMVGWFKOKAA-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.21
Rot. Bonds6

About methyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 42915790) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is methyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID42915790
Molecular FormulaC25H22N4O3S2
Molecular Weight490.61 g/mol
Exact Mass490.11
IUPAC Namemethyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C25H22N4O3S2/c1-32-24(31)20-14-17-8-5-6-9-18(17)15-28(20)22(30)16-34-25-27-26-23(21-12-7-13-33-21)29(25)19-10-3-2-4-11-19/h2-13,20H,14-16H2,1H3
InChIKeyLIKLMVGWFKOKAA-UHFFFAOYSA-N
XLogP4.21
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-oxo-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 2348696
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5145011
propan-2-yl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7846554
1-(4-methoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1336425
N-[(2R)-1-methoxypropan-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7846567
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23999129
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41394857
1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone
CID 3615670
3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one
CID 3615668
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 41235982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 42915790) is methyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1.
What is the InChIKey of methyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is LIKLMVGWFKOKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-32-24(31)20-14-17-8-5-6-9-18(17)15-28(20)22(30)16-34-25-27-26-23(21-12-7-13-33-21)29(25)19-10-3-2-4-11-19/h2-13,20H,14-16H2,1H3.
What are the key properties of methyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 490.61 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 42915790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).