4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid

C16H21NO3S — CID 79526390

IUPAC4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccsc1C=CC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21NO3S/c1-11-8-9-21-14(11)6-7-15(18)17-10-12-2-4-13(5-3-12)16(19)20/h6-9,12-13H,2-5,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyQSYKWNRZSBIERN-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.08
Rot. Bonds5

About 4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79526390) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79526390
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccsc1C=CC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21NO3S/c1-11-8-9-21-14(11)6-7-15(18)17-10-12-2-4-13(5-3-12)16(19)20/h6-9,12-13H,2-5,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyQSYKWNRZSBIERN-UHFFFAOYSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104963667
5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid
CID 76931596
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
(E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 115701251
(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 113232022
(E)-N-(2-hydroxy-2-phenylethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 43416373
(E)-N-[(2-chlorophenyl)methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9165268
(E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 115703620
(E)-N-(2-hydroxy-4-methylpentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103771088
N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77112820
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103843443

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid (CID 79526390) is 4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid is Cc1ccsc1C=CC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QSYKWNRZSBIERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11-8-9-21-14(11)6-7-15(18)17-10-12-2-4-13(5-3-12)16(19)20/h6-9,12-13H,2-5,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 307.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79526390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).