2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C17H22N2O3S — CID 50930546

IUPAC2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESC[C@H](NC(=O)CSc1ncccc1C(=O)O)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C17H22N2O3S/c1-10(14-8-11-4-5-12(14)7-11)19-15(20)9-23-16-13(17(21)22)3-2-6-18-16/h2-3,6,10-12,14H,4-5,7-9H2,1H3,(H,19,20)(H,21,22)/t10-,11+,12-,14+/m0/s1
InChIKeyZMNUENVKYOCYOU-KZVDOYCCSA-N
MW334.44 g/mol
LogP2.81
Rot. Bonds6

About 2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 50930546) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID50930546
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESC[C@H](NC(=O)CSc1ncccc1C(=O)O)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C17H22N2O3S/c1-10(14-8-11-4-5-12(14)7-11)19-15(20)9-23-16-13(17(21)22)3-2-6-18-16/h2-3,6,10-12,14H,4-5,7-9H2,1H3,(H,19,20)(H,21,22)/t10-,11+,12-,14+/m0/s1
InChIKeyZMNUENVKYOCYOU-KZVDOYCCSA-N
XLogP2.81
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 98296051
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4130449
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 5114597
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide
CID 98286234
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 98306402
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,3-diphenylpropanamide
CID 4526880
2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide
CID 98299910
2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 79128560
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 98287953
2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 98606862
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 98298238
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 98756402

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 50930546) is 2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is C[C@H](NC(=O)CSc1ncccc1C(=O)O)[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is ZMNUENVKYOCYOU-KZVDOYCCSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-10(14-8-11-4-5-12(14)7-11)19-15(20)9-23-16-13(17(21)22)3-2-6-18-16/h2-3,6,10-12,14H,4-5,7-9H2,1H3,(H,19,20)(H,21,22)/t10-,11+,12-,14+/m0/s1.
What are the key properties of 2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 334.44 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 50930546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).