methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H18N2O4S — CID 95985726

IUPACmethyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2[C@@H]1C(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C16H18N2O4S/c1-22-16(21)18-8-6-10-4-2-3-5-11(10)13(18)14(19)17-12-7-9-23-15(12)20/h2-5,12-13H,6-9H2,1H3,(H,17,19)/t12-,13+/m0/s1
InChIKeyFEDLUEWBDMMLPC-QWHCGFSZSA-N
MW334.40 g/mol
LogP1.50
Rot. Bonds2

About methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 95985726) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID95985726
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2[C@@H]1C(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C16H18N2O4S/c1-22-16(21)18-8-6-10-4-2-3-5-11(10)13(18)14(19)17-12-7-9-23-15(12)20/h2-5,12-13H,6-9H2,1H3,(H,17,19)/t12-,13+/m0/s1
InChIKeyFEDLUEWBDMMLPC-QWHCGFSZSA-N
XLogP1.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

methyl 1-[(2-oxothiolan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794185
methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985712
2-acetyl-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014903
tert-butyl 1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134337125
methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794172
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7039088
methyl 1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794180
2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide
CID 3474281
methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122404193
N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126750078
2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71838203

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 95985726) is methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccccc2[C@@H]1C(=O)N[C@H]1CCSC1=O.
What is the InChIKey of methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FEDLUEWBDMMLPC-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-22-16(21)18-8-6-10-4-2-3-5-11(10)13(18)14(19)17-12-7-9-23-15(12)20/h2-5,12-13H,6-9H2,1H3,(H,17,19)/t12-,13+/m0/s1.
What are the key properties of methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 95985726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).