methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate

C16H15NO3S — CID 35184726

IUPACmethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C16H15NO3S/c1-20-16(19)14-7-6-13(21-14)15(18)17-9-8-11-4-2-3-5-12(11)10-17/h2-7H,8-10H2,1H3
InChIKeyKIPBOLSBOXBUIS-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.73
Rot. Bonds2

About methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate

methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate (PubChem CID 35184726) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate
PubChem CID35184726
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Namemethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C16H15NO3S/c1-20-16(19)14-7-6-13(21-14)15(18)17-9-8-11-4-2-3-5-12(11)10-17/h2-7H,8-10H2,1H3
InChIKeyKIPBOLSBOXBUIS-UHFFFAOYSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)thiophene-2-carboxylate
CID 38298822
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 79933620
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 61075652
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
(5-bromothiophen-2-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 26887367
N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 25480271
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate
CID 80572955
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate
CID 108512427
methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 856666
[4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 19261302
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate (CID 35184726) is methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)N2CCc3ccccc3C2)s1.
What is the InChIKey of methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate?
The InChIKey is KIPBOLSBOXBUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-20-16(19)14-7-6-13(21-14)15(18)17-9-8-11-4-2-3-5-12(11)10-17/h2-7H,8-10H2,1H3.
What are the key properties of methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate?
methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate is sourced from PubChem (CID 35184726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).