methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate

C17H18N2O5S2 — CID 3656135

IUPACmethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C17H18N2O5S2/c1-24-15(20)10-18-17(21)14-9-12-5-2-3-6-13(12)11-19(14)26(22,23)16-7-4-8-25-16/h2-8,14H,9-11H2,1H3,(H,18,21)
InChIKeyKGRLFKYCUKAKDP-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.15
Rot. Bonds5

About methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate

methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate (PubChem CID 3656135) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
PubChem CID3656135
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Namemethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C17H18N2O5S2/c1-24-15(20)10-18-17(21)14-9-12-5-2-3-6-13(12)11-19(14)26(22,23)16-7-4-8-25-16/h2-8,14H,9-11H2,1H3,(H,18,21)
InChIKeyKGRLFKYCUKAKDP-UHFFFAOYSA-N
XLogP1.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate with MolForge

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Related Compounds

N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3152168
(3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55940174
(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55941308
(3S)-N-(4-methoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1186289
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1079743
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
(3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934929
(3S)-N-(2-chlorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41169947
N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112761371
N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23931129
(3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52716115
(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2422857

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate (CID 3656135) is methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate is COC(=O)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate?
The InChIKey is KGRLFKYCUKAKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c1-24-15(20)10-18-17(21)14-9-12-5-2-3-6-13(12)11-19(14)26(22,23)16-7-4-8-25-16/h2-8,14H,9-11H2,1H3,(H,18,21).
What are the key properties of methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate?
methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate has a molecular weight of 394.47 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate is sourced from PubChem (CID 3656135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).