ethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate

C19H23ClN2O3S — CID 166358003

IUPACethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate
SMILESCCOC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccnc(Cl)c2s1
InChIInChI=1S/C19H23ClN2O3S/c1-2-25-19(24)14(10-12-6-4-3-5-7-12)22-18(23)15-11-13-8-9-21-17(20)16(13)26-15/h8-9,11-12,14H,2-7,10H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyDVKQUTOYGANRKJ-AWEZNQCLSA-N
MW394.92 g/mol
LogP4.58
Rot. Bonds6

About ethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate

ethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate (PubChem CID 166358003) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is ethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate
PubChem CID166358003
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Nameethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate
SMILESCCOC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccnc(Cl)c2s1
InChIInChI=1S/C19H23ClN2O3S/c1-2-25-19(24)14(10-12-6-4-3-5-7-12)22-18(23)15-11-13-8-9-21-17(20)16(13)26-15/h8-9,11-12,14H,2-7,10H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyDVKQUTOYGANRKJ-AWEZNQCLSA-N
XLogP4.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate?
The IUPAC name of ethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate (CID 166358003) is ethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate is CCOC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccnc(Cl)c2s1.
What is the InChIKey of ethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate?
The InChIKey is DVKQUTOYGANRKJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-2-25-19(24)14(10-12-6-4-3-5-7-12)22-18(23)15-11-13-8-9-21-17(20)16(13)26-15/h8-9,11-12,14H,2-7,10H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate?
ethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate has a molecular weight of 394.92 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate is sourced from PubChem (CID 166358003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).