methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate

C19H22N2O5S2 — CID 26705000

IUPACmethyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H22N2O5S2/c1-26-19(23)17-16(9-12-27-17)20-18(22)14-7-6-8-15(13-14)28(24,25)21-10-4-2-3-5-11-21/h6-9,12-13H,2-5,10-11H2,1H3,(H,20,22)
InChIKeyGCTCJIMLSMWAIL-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.35
Rot. Bonds5

About methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate

methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate (PubChem CID 26705000) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate
PubChem CID26705000
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Namemethyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H22N2O5S2/c1-26-19(23)17-16(9-12-27-17)20-18(22)14-7-6-8-15(13-14)28(24,25)21-10-4-2-3-5-11-21/h6-9,12-13H,2-5,10-11H2,1H3,(H,20,22)
InChIKeyGCTCJIMLSMWAIL-UHFFFAOYSA-N
XLogP3.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate (CID 26705000) is methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate?
The InChIKey is GCTCJIMLSMWAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-26-19(23)17-16(9-12-27-17)20-18(22)14-7-6-8-15(13-14)28(24,25)21-10-4-2-3-5-11-21/h6-9,12-13H,2-5,10-11H2,1H3,(H,20,22).
What are the key properties of methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate?
methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 26705000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).