methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate

C16H18N2O3S — CID 973716

IUPACmethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2
InChIInChI=1S/C16H18N2O3S/c1-21-15(20)8-13(19)10-22-16-12(9-17)7-11-5-3-2-4-6-14(11)18-16/h7H,2-6,8,10H2,1H3
InChIKeyGDAUPGIZRBSUHG-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.45
Rot. Bonds5

About methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate

methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate (PubChem CID 973716) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
PubChem CID973716
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2
InChIInChI=1S/C16H18N2O3S/c1-21-15(20)8-13(19)10-22-16-12(9-17)7-11-5-3-2-4-6-14(11)18-16/h7H,2-6,8,10H2,1H3
InChIKeyGDAUPGIZRBSUHG-UHFFFAOYSA-N
XLogP2.45
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
The IUPAC name of methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate (CID 973716) is methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate is COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2.
What is the InChIKey of methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
The InChIKey is GDAUPGIZRBSUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-21-15(20)8-13(19)10-22-16-12(9-17)7-11-5-3-2-4-6-14(11)18-16/h7H,2-6,8,10H2,1H3.
What are the key properties of methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate has a molecular weight of 318.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 973716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).