propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride

C30H45ClN2O6S — CID 67278510

IUPACpropan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride
SMILESCC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)OCOC(=O)OC(C)C)C2CC[NH+](C)CC2)CC1.[Cl-]
InChIInChI=1S/C30H44N2O6S.ClH/c1-20(2)38-30(35)37-19-36-29(34)27-25(18-26(39-27)22-8-6-5-7-9-22)32(24-14-16-31(4)17-15-24)28(33)23-12-10-21(3)11-13-23;/h8,18,20-21,23-24H,5-7,9-17,19H2,1-4H3;1H
InChIKeyHLLIYDVPIGSIJX-UHFFFAOYSA-N
MW597.22 g/mol
LogP2.22
Rot. Bonds8

About propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride

propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride (PubChem CID 67278510) has the molecular formula C30H45ClN2O6S and a molecular weight of 597.22 g/mol. Its IUPAC name is propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride.

Molecular Properties

Compound Namepropan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride
PubChem CID67278510
Molecular FormulaC30H45ClN2O6S
Molecular Weight597.22 g/mol
Exact Mass596.27
IUPAC Namepropan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride
SMILESCC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)OCOC(=O)OC(C)C)C2CC[NH+](C)CC2)CC1.[Cl-]
InChIInChI=1S/C30H44N2O6S.ClH/c1-20(2)38-30(35)37-19-36-29(34)27-25(18-26(39-27)22-8-6-5-7-9-22)32(24-14-16-31(4)17-15-24)28(33)23-12-10-21(3)11-13-23;/h8,18,20-21,23-24H,5-7,9-17,19H2,1-4H3;1H
InChIKeyHLLIYDVPIGSIJX-UHFFFAOYSA-N
XLogP2.22
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.22
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride with MolForge

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Related Compounds

5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride
CID 173152215
5-(cyclohexen-1-yl)-3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 11963193
5-(cyclohexen-1-yl)-3-[(4-iminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 143324597
ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 143324624
[(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
CID 10416255
5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride
CID 71205462
azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 173129555
5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane
CID 143324599
5-(cyclohexen-1-yl)-3-[[4-(ethoxyamino)cyclohex-3-en-1-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 91555265
[8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate
CID 143324665
5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-N-oxothiophene-2-carboxamide
CID 89468657
5-(cyclohexen-1-yl)-3-[(3-methylcyclobutanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 70989109

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride?
The IUPAC name of propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride (CID 67278510) is propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride.
What is the SMILES notation for propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride?
The canonical SMILES for propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride is CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)OCOC(=O)OC(C)C)C2CC[NH+](C)CC2)CC1.[Cl-].
What is the InChIKey of propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride?
The InChIKey is HLLIYDVPIGSIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O6S.ClH/c1-20(2)38-30(35)37-19-36-29(34)27-25(18-26(39-27)22-8-6-5-7-9-22)32(24-14-16-31(4)17-15-24)28(33)23-12-10-21(3)11-13-23;/h8,18,20-21,23-24H,5-7,9-17,19H2,1-4H3;1H.
What are the key properties of propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride?
propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride has a molecular weight of 597.22 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride is sourced from PubChem (CID 67278510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).