methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C24H25N3O3S — CID 42918704

IUPACmethyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CSc1nccn1-c1cccc(C)c1C
InChIInChI=1S/C24H25N3O3S/c1-16-7-6-10-20(17(16)2)26-12-11-25-24(26)31-15-22(28)27-14-19-9-5-4-8-18(19)13-21(27)23(29)30-3/h4-12,21H,13-15H2,1-3H3
InChIKeyDGINHJDPOWOJHV-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.71
Rot. Bonds5

About methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 42918704) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID42918704
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Namemethyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CSc1nccn1-c1cccc(C)c1C
InChIInChI=1S/C24H25N3O3S/c1-16-7-6-10-20(17(16)2)26-12-11-25-24(26)31-15-22(28)27-14-19-9-5-4-8-18(19)13-21(27)23(29)30-3/h4-12,21H,13-15H2,1-3H3
InChIKeyDGINHJDPOWOJHV-UHFFFAOYSA-N
XLogP3.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46700042
(3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7041960
methyl (3S)-2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8894364
1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 39757846
methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 40663563
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 41460013
methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824669
methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42888854
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
1-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-phenylpiperidine-3-carboxamide
CID 46662453

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 42918704) is methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)CSc1nccn1-c1cccc(C)c1C.
What is the InChIKey of methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is DGINHJDPOWOJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-16-7-6-10-20(17(16)2)26-12-11-25-24(26)31-15-22(28)27-14-19-9-5-4-8-18(19)13-21(27)23(29)30-3/h4-12,21H,13-15H2,1-3H3.
What are the key properties of methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 42918704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).