6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide

C28H20N2O2S — CID 155560398

IUPAC6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide
SMILESCc1ccc2nc3sc(C(=O)Nc4ccc(C(=O)/C=C/c5ccccc5)cc4)cc3cc2c1
InChIInChI=1S/C28H20N2O2S/c1-18-7-13-24-21(15-18)16-22-17-26(33-28(22)30-24)27(32)29-23-11-9-20(10-12-23)25(31)14-8-19-5-3-2-4-6-19/h2-17H,1H3,(H,29,32)/b14-8+
InChIKeyNJVVGZLDQBKKTK-RIYZIHGNSA-N
MW448.55 g/mol
LogP6.91
Rot. Bonds5

About 6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide

6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide (PubChem CID 155560398) has the molecular formula C28H20N2O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide
PubChem CID155560398
Molecular FormulaC28H20N2O2S
Molecular Weight448.55 g/mol
Exact Mass448.12
IUPAC Name6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide
SMILESCc1ccc2nc3sc(C(=O)Nc4ccc(C(=O)/C=C/c5ccccc5)cc4)cc3cc2c1
InChIInChI=1S/C28H20N2O2S/c1-18-7-13-24-21(15-18)16-22-17-26(33-28(22)30-24)27(32)29-23-11-9-20(10-12-23)25(31)14-8-19-5-3-2-4-6-19/h2-17H,1H3,(H,29,32)/b14-8+
InChIKeyNJVVGZLDQBKKTK-RIYZIHGNSA-N
XLogP6.91
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide (CID 155560398) is 6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide is Cc1ccc2nc3sc(C(=O)Nc4ccc(C(=O)/C=C/c5ccccc5)cc4)cc3cc2c1.
What is the InChIKey of 6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is NJVVGZLDQBKKTK-RIYZIHGNSA-N. The full InChI is InChI=1S/C28H20N2O2S/c1-18-7-13-24-21(15-18)16-22-17-26(33-28(22)30-24)27(32)29-23-11-9-20(10-12-23)25(31)14-8-19-5-3-2-4-6-19/h2-17H,1H3,(H,29,32)/b14-8+.
What are the key properties of 6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide?
6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]thieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 155560398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).