1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol

C24H31NOS — CID 89274940

IUPAC1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol
SMILESC=C(O)c1sc(-c2ccccc2)cc1N(C(=C)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C24H31NOS/c1-16(2)25(18(4)20-13-11-17(3)12-14-20)22-15-23(27-24(22)19(5)26)21-9-7-6-8-10-21/h6-10,15-17,20,26H,4-5,11-14H2,1-3H3
InChIKeyOBLIFFPEJDJURJ-UHFFFAOYSA-N
MW381.59 g/mol
LogP7.50
Rot. Bonds6

About 1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol

1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol (PubChem CID 89274940) has the molecular formula C24H31NOS and a molecular weight of 381.59 g/mol. Its IUPAC name is 1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol.

Molecular Properties

Compound Name1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol
PubChem CID89274940
Molecular FormulaC24H31NOS
Molecular Weight381.59 g/mol
Exact Mass381.21
IUPAC Name1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol
SMILESC=C(O)c1sc(-c2ccccc2)cc1N(C(=C)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C24H31NOS/c1-16(2)25(18(4)20-13-11-17(3)12-14-20)22-15-23(27-24(22)19(5)26)21-9-7-6-8-10-21/h6-10,15-17,20,26H,4-5,11-14H2,1-3H3
InChIKeyOBLIFFPEJDJURJ-UHFFFAOYSA-N
XLogP7.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.59
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
4-methyl-N-(2-methyl-5-phenylthiophen-3-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 70834124
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
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-b]pyridazin-2-ylphenyl)thiophene-2-carboxylic acid
CID 23628083
5-(4-furo[2,3-b]pyridin-5-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 23627896
methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
CID 59752367
5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 25026277
CID 59752348
CID 59752348
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(2-pyridin-2-ylethynyl)phenyl]thiophene-2-carboxylate
CID 145493282
[5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
CID 68798183
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752338

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol?
The IUPAC name of 1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol (CID 89274940) is 1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol.
What is the SMILES notation for 1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol?
The canonical SMILES for 1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol is C=C(O)c1sc(-c2ccccc2)cc1N(C(=C)C1CCC(C)CC1)C(C)C.
What is the InChIKey of 1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol?
The InChIKey is OBLIFFPEJDJURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NOS/c1-16(2)25(18(4)20-13-11-17(3)12-14-20)22-15-23(27-24(22)19(5)26)21-9-7-6-8-10-21/h6-10,15-17,20,26H,4-5,11-14H2,1-3H3.
What are the key properties of 1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol?
1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol has a molecular weight of 381.59 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol is sourced from PubChem (CID 89274940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).