1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C23H24O2S — CID 2779305

IUPAC1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccc(C#CCC3CCCCC3)s2)cc1
InChIInChI=1S/C23H24O2S/c1-25-20-13-10-19(11-14-20)12-16-22(24)23-17-15-21(26-23)9-5-8-18-6-3-2-4-7-18/h10-18H,2-4,6-8H2,1H3
InChIKeyPKHJXLXJNNPZJC-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.97
Rot. Bonds5

About 1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 2779305) has the molecular formula C23H24O2S and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID2779305
Molecular FormulaC23H24O2S
Molecular Weight364.51 g/mol
Exact Mass364.15
IUPAC Name1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccc(C#CCC3CCCCC3)s2)cc1
InChIInChI=1S/C23H24O2S/c1-25-20-13-10-19(11-14-20)12-16-22(24)23-17-15-21(26-23)9-5-8-18-6-3-2-4-7-18/h10-18H,2-4,6-8H2,1H3
InChIKeyPKHJXLXJNNPZJC-UHFFFAOYSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 92861209
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 123929068
(E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 27819445
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
(E)-N-cyclohexyl-N-ethyl-3-(4-methoxyphenyl)prop-2-enamide
CID 890681
(E)-N-cyclohexyl-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 6231547
N-cyclohexyl-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 4923225
N-(2-hydroxycyclohexyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 76941549
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
(E)-N-[2-(hydroxymethyl)cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 103860266
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 2779305) is 1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2ccc(C#CCC3CCCCC3)s2)cc1.
What is the InChIKey of 1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is PKHJXLXJNNPZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2S/c1-25-20-13-10-19(11-14-20)12-16-22(24)23-17-15-21(26-23)9-5-8-18-6-3-2-4-7-18/h10-18H,2-4,6-8H2,1H3.
What are the key properties of 1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 364.51 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2779305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).