[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

C21H21N3O5S2 — CID 31842656

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H21N3O5S2/c1-23-14-17(31(27,28)24-10-2-3-11-24)13-18(23)21(26)29-16-8-6-15(7-9-16)22-20(25)19-5-4-12-30-19/h4-9,12-14H,2-3,10-11H2,1H3,(H,22,25)
InChIKeyWPAVBTHWVZXSIP-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.34
Rot. Bonds6

About [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 31842656) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID31842656
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H21N3O5S2/c1-23-14-17(31(27,28)24-10-2-3-11-24)13-18(23)21(26)29-16-8-6-15(7-9-16)22-20(25)19-5-4-12-30-19/h4-9,12-14H,2-3,10-11H2,1H3,(H,22,25)
InChIKeyWPAVBTHWVZXSIP-UHFFFAOYSA-N
XLogP3.34
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55630348
N-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 17440704
N-(4-tert-butylphenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27873802
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27896718
4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide
CID 53087324
N-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 60538255
1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide
CID 52731849
(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 26188153
N-(3-acetamidophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46409717
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 26988315
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 4139191

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 31842656) is [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is WPAVBTHWVZXSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-23-14-17(31(27,28)24-10-2-3-11-24)13-18(23)21(26)29-16-8-6-15(7-9-16)22-20(25)19-5-4-12-30-19/h4-9,12-14H,2-3,10-11H2,1H3,(H,22,25).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 31842656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).