methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C21H23NO3S — CID 112772688

IUPACmethyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C21H23NO3S/c1-13-7-8-18-16(9-13)11-19(26-18)20(23)22-12-15-6-4-3-5-14(15)10-17(22)21(24)25-2/h3-6,11,13,17H,7-10,12H2,1-2H3
InChIKeyBBJDMIVYDIGPFB-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.61
Rot. Bonds2

About methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 112772688) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID112772688
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Namemethyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C21H23NO3S/c1-13-7-8-18-16(9-13)11-19(26-18)20(23)22-12-15-6-4-3-5-14(15)10-17(22)21(24)25-2/h3-6,11,13,17H,7-10,12H2,1-2H3
InChIKeyBBJDMIVYDIGPFB-UHFFFAOYSA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 25480271
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
(2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61152528
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775408
(2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide
CID 97092643
(4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide
CID 31982484
methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824654
(2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120570226
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 78979910
(3R,6R)-6-methyl-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-3-carboxamide
CID 124827656

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 112772688) is methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)c1cc2c(s1)CCC(C)C2.
What is the InChIKey of methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is BBJDMIVYDIGPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-13-7-8-18-16(9-13)11-19(26-18)20(23)22-12-15-6-4-3-5-14(15)10-17(22)21(24)25-2/h3-6,11,13,17H,7-10,12H2,1-2H3.
What are the key properties of methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 369.49 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 112772688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).