(2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

C17H21N3O3S2 — CID 40954207

IUPAC(2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESCc1c(C#N)c(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)nc2c1CCC2
InChIInChI=1S/C17H21N3O3S2/c1-10-13-4-3-5-15(13)20-17(14(10)8-18)24-11(2)16(21)19-12-6-7-25(22,23)9-12/h11-12H,3-7,9H2,1-2H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyQTZXFMICLYWTMG-RYUDHWBXSA-N
MW379.51 g/mol
LogP1.53
Rot. Bonds4

About (2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

(2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 40954207) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is (2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID40954207
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name(2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESCc1c(C#N)c(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)nc2c1CCC2
InChIInChI=1S/C17H21N3O3S2/c1-10-13-4-3-5-15(13)20-17(14(10)8-18)24-11(2)16(21)19-12-6-7-25(22,23)9-12/h11-12H,3-7,9H2,1-2H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyQTZXFMICLYWTMG-RYUDHWBXSA-N
XLogP1.53
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide with MolForge

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Related Compounds

(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735059
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735062
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide
CID 46624890
(2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclopropylpropanamide
CID 40552290
(2R)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclopropylpropanamide
CID 40552292
methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate
CID 47026137
N-(1,1-dioxothiolan-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 47119544
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 41312448
2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 51073679
(2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 9373085
(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 9373086
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378540

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (CID 40954207) is (2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is Cc1c(C#N)c(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)nc2c1CCC2.
What is the InChIKey of (2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is QTZXFMICLYWTMG-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-10-13-4-3-5-15(13)20-17(14(10)8-18)24-11(2)16(21)19-12-6-7-25(22,23)9-12/h11-12H,3-7,9H2,1-2H3,(H,19,21)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
(2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 379.51 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 40954207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).