ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate

C15H22N2O3S — CID 106498100

IUPACethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CSc2ccncc2N)CC1
InChIInChI=1S/C15H22N2O3S/c1-2-20-14(18)11-3-6-15(19,7-4-11)10-21-13-5-8-17-9-12(13)16/h5,8-9,11,19H,2-4,6-7,10,16H2,1H3
InChIKeyQOBYJPKCLKVJRO-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.24
Rot. Bonds5

About ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate

ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 106498100) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID106498100
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nameethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CSc2ccncc2N)CC1
InChIInChI=1S/C15H22N2O3S/c1-2-20-14(18)11-3-6-15(19,7-4-11)10-21-13-5-8-17-9-12(13)16/h5,8-9,11,19H,2-4,6-7,10,16H2,1H3
InChIKeyQOBYJPKCLKVJRO-UHFFFAOYSA-N
XLogP2.24
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate (CID 106498100) is ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CSc2ccncc2N)CC1.
What is the InChIKey of ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is QOBYJPKCLKVJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-20-14(18)11-3-6-15(19,7-4-11)10-21-13-5-8-17-9-12(13)16/h5,8-9,11,19H,2-4,6-7,10,16H2,1H3.
What are the key properties of ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 106498100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).