5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate

C12H10N3O3S- — CID 8872528

IUPAC5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate
SMILESC/C(=N/NC(=O)c1ccc[nH]1)c1ccc(C(=O)[O-])s1
InChIInChI=1S/C12H11N3O3S/c1-7(9-4-5-10(19-9)12(17)18)14-15-11(16)8-3-2-6-13-8/h2-6,13H,1H3,(H,15,16)(H,17,18)/p-1/b14-7-
InChIKeyMUPMRWZLYVAMPO-AUWJEWJLSA-M
MW276.30 g/mol
LogP0.59
Rot. Bonds4

About 5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate

5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate (PubChem CID 8872528) has the molecular formula C12H10N3O3S- and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate
PubChem CID8872528
Molecular FormulaC12H10N3O3S-
Molecular Weight276.30 g/mol
Exact Mass276.04
IUPAC Name5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate
SMILESC/C(=N/NC(=O)c1ccc[nH]1)c1ccc(C(=O)[O-])s1
InChIInChI=1S/C12H11N3O3S/c1-7(9-4-5-10(19-9)12(17)18)14-15-11(16)8-3-2-6-13-8/h2-6,13H,1H3,(H,15,16)(H,17,18)/p-1/b14-7-
InChIKeyMUPMRWZLYVAMPO-AUWJEWJLSA-M
XLogP0.59
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 9025434
N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 9026979
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135771109
2,4-dimethyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-5-carboxamide
CID 162738403
N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 135749613
4-amino-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide
CID 135797119
5-[(Z)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid
CID 6309805
N-[(Z)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 9026582
4-bromo-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982536
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-1H-pyrrole-2-carboxamide
CID 135771089
2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide
CID 135775128
4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid
CID 9027332

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate?
The IUPAC name of 5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate (CID 8872528) is 5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate.
What is the SMILES notation for 5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate?
The canonical SMILES for 5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate is C/C(=N/NC(=O)c1ccc[nH]1)c1ccc(C(=O)[O-])s1.
What is the InChIKey of 5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate?
The InChIKey is MUPMRWZLYVAMPO-AUWJEWJLSA-M. The full InChI is InChI=1S/C12H11N3O3S/c1-7(9-4-5-10(19-9)12(17)18)14-15-11(16)8-3-2-6-13-8/h2-6,13H,1H3,(H,15,16)(H,17,18)/p-1/b14-7-.
What are the key properties of 5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate?
5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate has a molecular weight of 276.30 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate is sourced from PubChem (CID 8872528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).