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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Related Compounds

N-[(2S)-1-amino-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 143199386
tert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate
CID 166358010
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
CID 137373257
ethyl 2-cyclopropyl-2-[(4,5-dichlorothiophene-2-carbonyl)amino]acetate
CID 156517523
ethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride
CID 166303795
5-[(5-chloro-2-methyl-3-pyridinyl)oxymethyl]-N-[(2S)-3-cyclohexyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 71465023
N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-5-methylpyrazine-2-carboxamide
CID 67556738
ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate
CID 10449322
N-[3-cyclohexyl-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 134996985
5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 70983646
5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide
CID 123270559
methyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
CID 90859031

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).