[(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate

C25H24N4O2S — CID 140538679

IUPAC[(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2C)/C1=N/OC(=O)C=Cc1ccsc1
InChIInChI=1S/C25H24N4O2S/c1-17-26-12-13-29(17)15-19-8-9-22-24(20-5-3-4-6-21(20)28(22)2)25(19)27-31-23(30)10-7-18-11-14-32-16-18/h3-7,10-14,16,19H,8-9,15H2,1-2H3/b10-7?,27-25+
InChIKeyBINTTWKCNSOISI-SBOAEHMFSA-N
MW444.56 g/mol
LogP4.97
Rot. Bonds5

About [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate

[(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate (PubChem CID 140538679) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate
PubChem CID140538679
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name[(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2C)/C1=N/OC(=O)C=Cc1ccsc1
InChIInChI=1S/C25H24N4O2S/c1-17-26-12-13-29(17)15-19-8-9-22-24(20-5-3-4-6-21(20)28(22)2)25(19)27-31-23(30)10-7-18-11-14-32-16-18/h3-7,10-14,16,19H,8-9,15H2,1-2H3/b10-7?,27-25+
InChIKeyBINTTWKCNSOISI-SBOAEHMFSA-N
XLogP4.97
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate
CID 91058847
[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate
CID 73218567
O-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate
CID 73218659
(E)-N-methoxy-5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-imine
CID 143388427
N-[(4-fluorophenyl)methoxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine
CID 73218544
(Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 70085150
[(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate
CID 143388449
bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride
CID 160789760
ethane;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 142101652
N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine
CID 76601200
calcium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 69305514
4-methyl-2-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrocyclopenta[b]indol-1-one
CID 23043793

Frequently Asked Questions

What is the IUPAC name of [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate (CID 140538679) is [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate is Cc1nccn1CC1CCc2c(c3ccccc3n2C)/C1=N/OC(=O)C=Cc1ccsc1.
What is the InChIKey of [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate?
The InChIKey is BINTTWKCNSOISI-SBOAEHMFSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17-26-12-13-29(17)15-19-8-9-22-24(20-5-3-4-6-21(20)28(22)2)25(19)27-31-23(30)10-7-18-11-14-32-16-18/h3-7,10-14,16,19H,8-9,15H2,1-2H3/b10-7?,27-25+.
What are the key properties of [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate?
[(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate has a molecular weight of 444.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 140538679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).