[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

C21H24N2O7S2 — CID 43023211

IUPAC[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(=O)c2cccs2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H24N2O7S2/c1-29-16-9-8-15(13-18(16)32(27,28)23-10-4-2-3-5-11-23)21(26)30-14-19(24)22-20(25)17-7-6-12-31-17/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,22,24,25)
InChIKeyLOIJTNKQZOEKRZ-UHFFFAOYSA-N
MW480.56 g/mol
LogP2.43
Rot. Bonds7

About [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (PubChem CID 43023211) has the molecular formula C21H24N2O7S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
PubChem CID43023211
Molecular FormulaC21H24N2O7S2
Molecular Weight480.56 g/mol
Exact Mass480.10
IUPAC Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(=O)c2cccs2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H24N2O7S2/c1-29-16-9-8-15(13-18(16)32(27,28)23-10-4-2-3-5-11-23)21(26)30-14-19(24)22-20(25)17-7-6-12-31-17/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,22,24,25)
InChIKeyLOIJTNKQZOEKRZ-UHFFFAOYSA-N
XLogP2.43
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42964173
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 55400002
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509286
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
[2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509340
[2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596432
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253
[2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4675674
[2-(3-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305639
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509135

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (CID 43023211) is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)NC(=O)c2cccs2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The InChIKey is LOIJTNKQZOEKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S2/c1-29-16-9-8-15(13-18(16)32(27,28)23-10-4-2-3-5-11-23)21(26)30-14-19(24)22-20(25)17-7-6-12-31-17/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,22,24,25).
What are the key properties of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate has a molecular weight of 480.56 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is sourced from PubChem (CID 43023211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).