2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C27H29N3O2S — CID 100743414

IUPAC2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCCN1c2ccccc2C[C@@H]1C
InChIInChI=1S/C27H29N3O2S/c1-19-9-3-5-12-23(19)26(31)29-24(18-22-11-7-16-33-22)27(32)28-14-8-15-30-20(2)17-21-10-4-6-13-25(21)30/h3-7,9-13,16,18,20H,8,14-15,17H2,1-2H3,(H,28,32)(H,29,31)/b24-18-/t20-/m0/s1
InChIKeyKOCSPTXXKJOTDY-JHMOUWFPSA-N
MW459.62 g/mol
LogP4.78
Rot. Bonds8

About 2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100743414) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100743414
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCCN1c2ccccc2C[C@@H]1C
InChIInChI=1S/C27H29N3O2S/c1-19-9-3-5-12-23(19)26(31)29-24(18-22-11-7-16-33-22)27(32)28-14-8-15-30-20(2)17-21-10-4-6-13-25(21)30/h3-7,9-13,16,18,20H,8,14-15,17H2,1-2H3,(H,28,32)(H,29,31)/b24-18-/t20-/m0/s1
InChIKeyKOCSPTXXKJOTDY-JHMOUWFPSA-N
XLogP4.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(Z)-3-[3-(2-methyl-2,3-dihydroindol-1-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133224681
3-methyl-N-[(Z)-3-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 125058426
N-[(Z)-1-(furan-2-yl)-3-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 100566249
2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100694827
2,4-dimethyl-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]benzamide
CID 125059686
N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
CID 100547536
2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100684749
N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 100611053
N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 139228872
N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
CID 125063861
N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-(4-phenylphenyl)acetamide
CID 100517277
N-[3-(3-methoxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 3104263

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100743414) is 2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCCN1c2ccccc2C[C@@H]1C.
What is the InChIKey of 2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is KOCSPTXXKJOTDY-JHMOUWFPSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-19-9-3-5-12-23(19)26(31)29-24(18-22-11-7-16-33-22)27(32)28-14-8-15-30-20(2)17-21-10-4-6-13-25(21)30/h3-7,9-13,16,18,20H,8,14-15,17H2,1-2H3,(H,28,32)(H,29,31)/b24-18-/t20-/m0/s1.
What are the key properties of 2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 459.62 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100743414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).