[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C22H25NO5S2 — CID 4779778

IUPAC[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1)c1cc2c(s1)CCCC2
InChIInChI=1S/C22H25NO5S2/c24-21(14-28-22(25)20-12-17-8-4-5-9-19(17)29-20)23(13-16-6-2-1-3-7-16)18-10-11-30(26,27)15-18/h1-3,6-7,12,18H,4-5,8-11,13-15H2
InChIKeyCKNJMOMFIWDRFC-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.00
Rot. Bonds6

About [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 4779778) has the molecular formula C22H25NO5S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID4779778
Molecular FormulaC22H25NO5S2
Molecular Weight447.58 g/mol
Exact Mass447.12
IUPAC Name[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1)c1cc2c(s1)CCCC2
InChIInChI=1S/C22H25NO5S2/c24-21(14-28-22(25)20-12-17-8-4-5-9-19(17)29-20)23(13-16-6-2-1-3-7-16)18-10-11-30(26,27)15-18/h1-3,6-7,12,18H,4-5,8-11,13-15H2
InChIKeyCKNJMOMFIWDRFC-UHFFFAOYSA-N
XLogP3.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 4779778) is [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is O=C(OCC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1)c1cc2c(s1)CCCC2.
What is the InChIKey of [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is CKNJMOMFIWDRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S2/c24-21(14-28-22(25)20-12-17-8-4-5-9-19(17)29-20)23(13-16-6-2-1-3-7-16)18-10-11-30(26,27)15-18/h1-3,6-7,12,18H,4-5,8-11,13-15H2.
What are the key properties of [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4779778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).