[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

C17H22N2O4S — CID 8568463

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)/C=C/c1ccsc1
InChIInChI=1S/C17H22N2O4S/c1-12-4-2-3-5-14(12)18-17(22)19-15(20)10-23-16(21)7-6-13-8-9-24-11-13/h6-9,11-12,14H,2-5,10H2,1H3,(H2,18,19,20,22)/b7-6+/t12-,14+/m1/s1
InChIKeyRCNOCOBEBOIAMG-WDYNUWJLSA-N
MW350.44 g/mol
LogP2.71
Rot. Bonds5

About [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 8568463) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID8568463
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)/C=C/c1ccsc1
InChIInChI=1S/C17H22N2O4S/c1-12-4-2-3-5-14(12)18-17(22)19-15(20)10-23-16(21)7-6-13-8-9-24-11-13/h6-9,11-12,14H,2-5,10H2,1H3,(H2,18,19,20,22)/b7-6+/t12-,14+/m1/s1
InChIKeyRCNOCOBEBOIAMG-WDYNUWJLSA-N
XLogP2.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate with MolForge

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Related Compounds

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568538
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966272
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605035
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654209
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 46794077
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949618
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850926
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 41167470
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649411
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649414
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6599562
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7735388

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 8568463) is [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)/C=C/c1ccsc1.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is RCNOCOBEBOIAMG-WDYNUWJLSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-12-4-2-3-5-14(12)18-17(22)19-15(20)10-23-16(21)7-6-13-8-9-24-11-13/h6-9,11-12,14H,2-5,10H2,1H3,(H2,18,19,20,22)/b7-6+/t12-,14+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 350.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 8568463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).