N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide

C19H19N3OS — CID 5347417

IUPACN-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide
SMILESCc1cccc(-n2c(C)cc(/C=N\NC(=O)c3cccs3)c2C)c1
InChIInChI=1S/C19H19N3OS/c1-13-6-4-7-17(10-13)22-14(2)11-16(15(22)3)12-20-21-19(23)18-8-5-9-24-18/h4-12H,1-3H3,(H,21,23)/b20-12-
InChIKeyGWPBCLLSUFCIEQ-NDENLUEZSA-N
MW337.45 g/mol
LogP4.23
Rot. Bonds4

About N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide

N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide (PubChem CID 5347417) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide
PubChem CID5347417
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC NameN-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide
SMILESCc1cccc(-n2c(C)cc(/C=N\NC(=O)c3cccs3)c2C)c1
InChIInChI=1S/C19H19N3OS/c1-13-6-4-7-17(10-13)22-14(2)11-16(15(22)3)12-20-21-19(23)18-8-5-9-24-18/h4-12H,1-3H3,(H,21,23)/b20-12-
InChIKeyGWPBCLLSUFCIEQ-NDENLUEZSA-N
XLogP4.23
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide (CID 5347417) is N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide is Cc1cccc(-n2c(C)cc(/C=N\NC(=O)c3cccs3)c2C)c1.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide?
The InChIKey is GWPBCLLSUFCIEQ-NDENLUEZSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-13-6-4-7-17(10-13)22-14(2)11-16(15(22)3)12-20-21-19(23)18-8-5-9-24-18/h4-12H,1-3H3,(H,21,23)/b20-12-.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide?
N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 5347417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).