ethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate

C20H21NO5S — CID 15185258

IUPACethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2cc(C(C)=O)ccc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO5S/c1-3-26-20(23)19-18-13-16(14(2)22)10-9-15(18)11-12-21(19)27(24,25)17-7-5-4-6-8-17/h4-10,13,19H,3,11-12H2,1-2H3
InChIKeyCDMIVOGCGOJHHA-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.74
Rot. Bonds5

About ethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate

ethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 15185258) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID15185258
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Nameethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2cc(C(C)=O)ccc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO5S/c1-3-26-20(23)19-18-13-16(14(2)22)10-9-15(18)11-12-21(19)27(24,25)17-7-5-4-6-8-17/h4-10,13,19H,3,11-12H2,1-2H3
InChIKeyCDMIVOGCGOJHHA-UHFFFAOYSA-N
XLogP2.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of ethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 15185258) is ethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate is CCOC(=O)C1c2cc(C(C)=O)ccc2CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is CDMIVOGCGOJHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-3-26-20(23)19-18-13-16(14(2)22)10-9-15(18)11-12-21(19)27(24,25)17-7-5-4-6-8-17/h4-10,13,19H,3,11-12H2,1-2H3.
What are the key properties of ethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
ethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 15185258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).