2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole

C30H36N6S — CID 145137225

IUPAC2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole
SMILESC=C/C=C(\C=C/CCC)Cn1c(-c2ccc(-n3ccnc3)cc2C)cc2sc(/C(CC)=N/NNC)cc21
InChIInChI=1S/C30H36N6S/c1-6-9-10-12-23(11-7-2)20-36-27(25-14-13-24(17-22(25)4)35-16-15-32-21-35)18-30-28(36)19-29(37-30)26(8-3)33-34-31-5/h7,10-19,21,31,34H,2,6,8-9,20H2,1,3-5H3/b12-10-,23-11+,33-26+
InChIKeyHJFWJAMXHWSMGX-ZMGRIYHPSA-N
MW512.73 g/mol
LogP7.17
Rot. Bonds12

About 2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole

2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole (PubChem CID 145137225) has the molecular formula C30H36N6S and a molecular weight of 512.73 g/mol. Its IUPAC name is 2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole.

Molecular Properties

Compound Name2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole
PubChem CID145137225
Molecular FormulaC30H36N6S
Molecular Weight512.73 g/mol
Exact Mass512.27
IUPAC Name2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole
SMILESC=C/C=C(\C=C/CCC)Cn1c(-c2ccc(-n3ccnc3)cc2C)cc2sc(/C(CC)=N/NNC)cc21
InChIInChI=1S/C30H36N6S/c1-6-9-10-12-23(11-7-2)20-36-27(25-14-13-24(17-22(25)4)35-16-15-32-21-35)18-30-28(36)19-29(37-30)26(8-3)33-34-31-5/h7,10-19,21,31,34H,2,6,8-9,20H2,1,3-5H3/b12-10-,23-11+,33-26+
InChIKeyHJFWJAMXHWSMGX-ZMGRIYHPSA-N
XLogP7.17
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole?
The IUPAC name of 2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole (CID 145137225) is 2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole.
What is the SMILES notation for 2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole?
The canonical SMILES for 2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole is C=C/C=C(\C=C/CCC)Cn1c(-c2ccc(-n3ccnc3)cc2C)cc2sc(/C(CC)=N/NNC)cc21.
What is the InChIKey of 2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole?
The InChIKey is HJFWJAMXHWSMGX-ZMGRIYHPSA-N. The full InChI is InChI=1S/C30H36N6S/c1-6-9-10-12-23(11-7-2)20-36-27(25-14-13-24(17-22(25)4)35-16-15-32-21-35)18-30-28(36)19-29(37-30)26(8-3)33-34-31-5/h7,10-19,21,31,34H,2,6,8-9,20H2,1,3-5H3/b12-10-,23-11+,33-26+.
What are the key properties of 2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole?
2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole has a molecular weight of 512.73 g/mol, XLogP of 7.17, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-ethyl-N-(2-methylhydrazinyl)carbonimidoyl]-5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole is sourced from PubChem (CID 145137225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).