ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate

C18H20N2O5S2 — CID 7166930

IUPACethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H20N2O5S2/c1-2-25-18(22)15-9-12-26-17(15)19-16(21)13-5-7-14(8-6-13)27(23,24)20-10-3-4-11-20/h5-9,12H,2-4,10-11H2,1H3,(H,19,21)
InChIKeyXFMMASSJGRTECF-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.96
Rot. Bonds6

About ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate

ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate (PubChem CID 7166930) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
PubChem CID7166930
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Nameethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H20N2O5S2/c1-2-25-18(22)15-9-12-26-17(15)19-16(21)13-5-7-14(8-6-13)27(23,24)20-10-3-4-11-20/h5-9,12H,2-4,10-11H2,1H3,(H,19,21)
InChIKeyXFMMASSJGRTECF-UHFFFAOYSA-N
XLogP2.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 16862934
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
ethyl 2-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 16862935
ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate
CID 55642731
ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24571816
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 4571764
ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 7164073
ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 43167895
2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxamide
CID 5044047
methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 18558965

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate (CID 7166930) is ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is XFMMASSJGRTECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-2-25-18(22)15-9-12-26-17(15)19-16(21)13-5-7-14(8-6-13)27(23,24)20-10-3-4-11-20/h5-9,12H,2-4,10-11H2,1H3,(H,19,21).
What are the key properties of ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 7166930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).