ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate

C14H20ClNO2S — CID 79419998

IUPACethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCc2cc(Cl)cs2)CC1
InChIInChI=1S/C14H20ClNO2S/c1-2-18-14(17)10-3-5-12(6-4-10)16-8-13-7-11(15)9-19-13/h7,9-10,12,16H,2-6,8H2,1H3
InChIKeyPJCCHBUTPPVQNA-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.61
Rot. Bonds5

About ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate

ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate (PubChem CID 79419998) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate
PubChem CID79419998
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Nameethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCc2cc(Cl)cs2)CC1
InChIInChI=1S/C14H20ClNO2S/c1-2-18-14(17)10-3-5-12(6-4-10)16-8-13-7-11(15)9-19-13/h7,9-10,12,16H,2-6,8H2,1H3
InChIKeyPJCCHBUTPPVQNA-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54867048
4-N-[(4-chlorothiophen-2-yl)methyl]cyclohexane-1,4-diamine
CID 79420437
ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate
CID 60934439
ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate
CID 83232807
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate
CID 79427598
ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate
CID 83089059
ethyl 4-(2-hydroxyethylamino)cyclohexane-1-carboxylate
CID 66671278
ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate
CID 55114741
ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate
CID 115924325
ethyl 4-[(5-hydroxy-2-pyridinyl)methylamino]cyclohexane-1-carboxylate
CID 79781511
ethyl 4-[(4-aminothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate
CID 61301354
ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate
CID 112753907

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate (CID 79419998) is ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NCc2cc(Cl)cs2)CC1.
What is the InChIKey of ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate?
The InChIKey is PJCCHBUTPPVQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-2-18-14(17)10-3-5-12(6-4-10)16-8-13-7-11(15)9-19-13/h7,9-10,12,16H,2-6,8H2,1H3.
What are the key properties of ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate?
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate has a molecular weight of 301.84 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 79419998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).