N-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol

C22H27NO3S — CID 142192584

IUPACN-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol
SMILESCC1=CCC(C(=O)N(c2cc(-c3ccccc3)sc2C=O)C(C)C)C1.CO
InChIInChI=1S/C21H23NO2S.CH4O/c1-14(2)22(21(24)17-10-9-15(3)11-17)18-12-19(25-20(18)13-23)16-7-5-4-6-8-16;1-2/h4-9,12-14,17H,10-11H2,1-3H3;2H,1H3
InChIKeyQJEGJISLIRFBSL-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.93
Rot. Bonds5

About N-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol

N-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol (PubChem CID 142192584) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol.

Molecular Properties

Compound NameN-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol
PubChem CID142192584
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC NameN-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol
SMILESCC1=CCC(C(=O)N(c2cc(-c3ccccc3)sc2C=O)C(C)C)C1.CO
InChIInChI=1S/C21H23NO2S.CH4O/c1-14(2)22(21(24)17-10-9-15(3)11-17)18-12-19(25-20(18)13-23)16-7-5-4-6-8-16;1-2/h4-9,12-14,17H,10-11H2,1-3H3;2H,1H3
InChIKeyQJEGJISLIRFBSL-UHFFFAOYSA-N
XLogP4.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(2-methyl-5-phenylthiophen-3-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 70834124
3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 10407746
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
CID 59752367
[5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
CID 68798183
2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid
CID 58869730
4-methyl-N-(5-phenylthiophen-3-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 91384838
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71055048
1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol
CID 89274940
[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate
CID 68800430
5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol
CID 143172722
methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 142679189

Frequently Asked Questions

What is the IUPAC name of N-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol?
The IUPAC name of N-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol (CID 142192584) is N-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol.
What is the SMILES notation for N-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol?
The canonical SMILES for N-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol is CC1=CCC(C(=O)N(c2cc(-c3ccccc3)sc2C=O)C(C)C)C1.CO.
What is the InChIKey of N-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol?
The InChIKey is QJEGJISLIRFBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S.CH4O/c1-14(2)22(21(24)17-10-9-15(3)11-17)18-12-19(25-20(18)13-23)16-7-5-4-6-8-16;1-2/h4-9,12-14,17H,10-11H2,1-3H3;2H,1H3.
What are the key properties of N-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol?
N-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol has a molecular weight of 385.53 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol is sourced from PubChem (CID 142192584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).