ethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate

C22H21NO4S2 — CID 16956756

IUPACethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H21NO4S2/c1-2-27-22(24)20-21(18-10-6-7-11-19(18)28-20)29(25,26)23-14-12-17(13-15-23)16-8-4-3-5-9-16/h3-12H,2,13-15H2,1H3
InChIKeyBTUXKVKMGHHUJI-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.56
Rot. Bonds5

About ethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate

ethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate (PubChem CID 16956756) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate
PubChem CID16956756
Molecular FormulaC22H21NO4S2
Molecular Weight427.55 g/mol
Exact Mass427.09
IUPAC Nameethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H21NO4S2/c1-2-27-22(24)20-21(18-10-6-7-11-19(18)28-20)29(25,26)23-14-12-17(13-15-23)16-8-4-3-5-9-16/h3-12H,2,13-15H2,1H3
InChIKeyBTUXKVKMGHHUJI-UHFFFAOYSA-N
XLogP4.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate (CID 16956756) is ethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of ethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate?
The InChIKey is BTUXKVKMGHHUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S2/c1-2-27-22(24)20-21(18-10-6-7-11-19(18)28-20)29(25,26)23-14-12-17(13-15-23)16-8-4-3-5-9-16/h3-12H,2,13-15H2,1H3.
What are the key properties of ethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate?
ethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16956756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).