N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide

C27H20N2O2S — CID 70689116

IUPACN-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
SMILESCn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccs4)c3)ccc21
InChIInChI=1S/C27H20N2O2S/c1-29-23-9-3-2-8-21(23)22-16-18(11-13-24(22)29)12-14-25(30)19-6-4-7-20(17-19)28-27(31)26-10-5-15-32-26/h2-17H,1H3,(H,28,31)/b14-12+
InChIKeyMNJKCTUNRQSSKW-WYMLVPIESA-N
MW436.54 g/mol
LogP6.54
Rot. Bonds5

About N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide

N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide (PubChem CID 70689116) has the molecular formula C27H20N2O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
PubChem CID70689116
Molecular FormulaC27H20N2O2S
Molecular Weight436.54 g/mol
Exact Mass436.12
IUPAC NameN-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
SMILESCn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccs4)c3)ccc21
InChIInChI=1S/C27H20N2O2S/c1-29-23-9-3-2-8-21(23)22-16-18(11-13-24(22)29)12-14-25(30)19-6-4-7-20(17-19)28-27(31)26-10-5-15-32-26/h2-17H,1H3,(H,28,31)/b14-12+
InChIKeyMNJKCTUNRQSSKW-WYMLVPIESA-N
XLogP6.54
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide (CID 70689116) is N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide is Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccs4)c3)ccc21.
What is the InChIKey of N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is MNJKCTUNRQSSKW-WYMLVPIESA-N. The full InChI is InChI=1S/C27H20N2O2S/c1-29-23-9-3-2-8-21(23)22-16-18(11-13-24(22)29)12-14-25(30)19-6-4-7-20(17-19)28-27(31)26-10-5-15-32-26/h2-17H,1H3,(H,28,31)/b14-12+.
What are the key properties of N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide?
N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 70689116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).