3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid

C21H23NO4S — CID 10407746

IUPAC3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCC1=CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C(C)C)OC1
InChIInChI=1S/C21H23NO4S/c1-13(2)22(20(23)17-10-9-14(3)12-26-17)16-11-18(27-19(16)21(24)25)15-7-5-4-6-8-15/h4-9,11,13,17H,10,12H2,1-3H3,(H,24,25)
InChIKeyJDANFRFPRJRGFE-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.59
Rot. Bonds5

About 3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid

3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 10407746) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
PubChem CID10407746
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCC1=CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C(C)C)OC1
InChIInChI=1S/C21H23NO4S/c1-13(2)22(20(23)17-10-9-14(3)12-26-17)16-11-18(27-19(16)21(24)25)15-7-5-4-6-8-15/h4-9,11,13,17H,10,12H2,1-3H3,(H,24,25)
InChIKeyJDANFRFPRJRGFE-UHFFFAOYSA-N
XLogP4.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
N-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol
CID 142192584
4-methyl-N-(2-methyl-5-phenylthiophen-3-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 70834124
methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
CID 59752367
5-(4-furo[2,3-b]pyridin-5-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 23627896
5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid
CID 59752331
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-b]pyridazin-2-ylphenyl)thiophene-2-carboxylic acid
CID 23628083
3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 58664427
3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid
CID 70870090
3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 91386899
5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 163740646
3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid
CID 70974268

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid (CID 10407746) is 3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid is CC1=CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C(C)C)OC1.
What is the InChIKey of 3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is JDANFRFPRJRGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-13(2)22(20(23)17-10-9-14(3)12-26-17)16-11-18(27-19(16)21(24)25)15-7-5-4-6-8-15/h4-9,11,13,17H,10,12H2,1-3H3,(H,24,25).
What are the key properties of 3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid?
3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 385.49 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 10407746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).