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

C13H14N2O2S — CID 845582

IUPAC2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
SMILESN#Cc1cc2c(nc1SCC(=O)O)CCCCC2
InChIInChI=1S/C13H14N2O2S/c14-7-10-6-9-4-2-1-3-5-11(9)15-13(10)18-8-12(16)17/h6H,1-5,8H2,(H,16,17)
InChIKeyMUFJWHFGQCIKSO-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.40
Rot. Bonds3

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

2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid (PubChem CID 845582) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
PubChem CID845582
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
SMILESN#Cc1cc2c(nc1SCC(=O)O)CCCCC2
InChIInChI=1S/C13H14N2O2S/c14-7-10-6-9-4-2-1-3-5-11(9)15-13(10)18-8-12(16)17/h6H,1-5,8H2,(H,16,17)
InChIKeyMUFJWHFGQCIKSO-UHFFFAOYSA-N
XLogP2.40
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid with MolForge

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Related Compounds

2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
2-phenacylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 571182
2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831177
2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 71670117
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 2885699
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3293142
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 23971420
ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 605145
3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 23972918
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 3685784
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2140504
methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 54940521

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid (CID 845582) is 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid is N#Cc1cc2c(nc1SCC(=O)O)CCCCC2.
What is the InChIKey of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid?
The InChIKey is MUFJWHFGQCIKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c14-7-10-6-9-4-2-1-3-5-11(9)15-13(10)18-8-12(16)17/h6H,1-5,8H2,(H,16,17).
What are the key properties of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid?
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid has a molecular weight of 262.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 845582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).