ethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate

C23H30N2O5S2 — CID 66905969

IUPACethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)SC2CCCC12
InChIInChI=1S/C23H30N2O5S2/c1-2-30-23(27)20-18-11-8-12-19(18)31-22(20)24-21(26)16-9-7-10-17(15-16)32(28,29)25-13-5-3-4-6-14-25/h7,9-10,15,18-19H,2-6,8,11-14H2,1H3,(H,24,26)
InChIKeySYVOQEUYGBPEEQ-UHFFFAOYSA-N
MW478.64 g/mol
LogP3.67
Rot. Bonds6

About ethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 66905969) has the molecular formula C23H30N2O5S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is ethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate
PubChem CID66905969
Molecular FormulaC23H30N2O5S2
Molecular Weight478.64 g/mol
Exact Mass478.16
IUPAC Nameethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)SC2CCCC12
InChIInChI=1S/C23H30N2O5S2/c1-2-30-23(27)20-18-11-8-12-19(18)31-22(20)24-21(26)16-9-7-10-17(15-16)32(28,29)25-13-5-3-4-6-14-25/h7,9-10,15,18-19H,2-6,8,11-14H2,1H3,(H,24,26)
InChIKeySYVOQEUYGBPEEQ-UHFFFAOYSA-N
XLogP3.67
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

N-(2,6-diethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26880556
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide
CID 119640716
3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide
CID 38704329
diethyl 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874310
propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 7733570
N-(4-chloro-2,5-dimethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26620585
N-ethyl-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 3266532
3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120651231
N-(5-amino-2-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 120569015
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate (CID 66905969) is ethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)C1=C(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)SC2CCCC12.
What is the InChIKey of ethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is SYVOQEUYGBPEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S2/c1-2-30-23(27)20-18-11-8-12-19(18)31-22(20)24-21(26)16-9-7-10-17(15-16)32(28,29)25-13-5-3-4-6-14-25/h7,9-10,15,18-19H,2-6,8,11-14H2,1H3,(H,24,26).
What are the key properties of ethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 478.64 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 66905969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).