ethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H28N2O5S2 — CID 4623229

IUPACethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2c1CCCC2
InChIInChI=1S/C23H28N2O5S2/c1-2-30-23(27)20-18-12-6-7-13-19(18)31-22(20)24-21(26)16-9-8-14-25(15-16)32(28,29)17-10-4-3-5-11-17/h3-5,10-11,16H,2,6-9,12-15H2,1H3,(H,24,26)
InChIKeyLCBKFBLGDVLIHN-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.84
Rot. Bonds6

About ethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4623229) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is ethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4623229
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
IUPAC Nameethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2c1CCCC2
InChIInChI=1S/C23H28N2O5S2/c1-2-30-23(27)20-18-12-6-7-13-19(18)31-22(20)24-21(26)16-9-8-14-25(15-16)32(28,29)17-10-4-3-5-11-17/h3-5,10-11,16H,2,6-9,12-15H2,1H3,(H,24,26)
InChIKeyLCBKFBLGDVLIHN-UHFFFAOYSA-N
XLogP3.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4623229) is ethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LCBKFBLGDVLIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S2/c1-2-30-23(27)20-18-12-6-7-13-19(18)31-22(20)24-21(26)16-9-8-14-25(15-16)32(28,29)17-10-4-3-5-11-17/h3-5,10-11,16H,2,6-9,12-15H2,1H3,(H,24,26).
What are the key properties of ethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 476.62 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4623229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).