methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate

C18H19N3O5S2 — CID 55968077

IUPACmethyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)s1
InChIInChI=1S/C18H19N3O5S2/c1-21-11-3-4-16(21)20-28(24,25)13-7-5-12(6-8-13)19-17(22)14-9-10-15(27-14)18(23)26-2/h5-10H,3-4,11H2,1-2H3,(H,19,22)/b20-16-
InChIKeyWJWQNNLFWFFEEO-SILNSSARSA-N
MW421.50 g/mol
LogP2.60
Rot. Bonds5

About methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate

methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate (PubChem CID 55968077) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate
PubChem CID55968077
Molecular FormulaC18H19N3O5S2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC Namemethyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)s1
InChIInChI=1S/C18H19N3O5S2/c1-21-11-3-4-16(21)20-28(24,25)13-7-5-12(6-8-13)19-17(22)14-9-10-15(27-14)18(23)26-2/h5-10H,3-4,11H2,1-2H3,(H,19,22)/b20-16-
InChIKeyWJWQNNLFWFFEEO-SILNSSARSA-N
XLogP2.60
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide
CID 60557891
4-(methoxymethyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956848
4-methoxy-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]butanamide
CID 55801729
cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
CID 52531851
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60558045
2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956833
3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide
CID 55768127
2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956837
5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55968841
5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 51956843
2-(2-methoxyanilino)-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 55968205

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate (CID 55968077) is methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)s1.
What is the InChIKey of methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate?
The InChIKey is WJWQNNLFWFFEEO-SILNSSARSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c1-21-11-3-4-16(21)20-28(24,25)13-7-5-12(6-8-13)19-17(22)14-9-10-15(27-14)18(23)26-2/h5-10H,3-4,11H2,1-2H3,(H,19,22)/b20-16-.
What are the key properties of methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate?
methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 55968077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).