2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone

C23H30N2O2S — CID 18645863

IUPAC2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
SMILESCc1cc(C)c2c(c1)CC(CC(=O)C1C(=S)CN[C@@H]1C(=O)N1CCCC1)CC2
InChIInChI=1S/C23H30N2O2S/c1-14-9-15(2)18-6-5-16(11-17(18)10-14)12-19(26)21-20(28)13-24-22(21)23(27)25-7-3-4-8-25/h9-10,16,21-22,24H,3-8,11-13H2,1-2H3/t16?,21?,22-/m0/s1
InChIKeyXCGMOHPWWXSPBN-PZPSAWLHSA-N
MW398.57 g/mol
LogP2.95
Rot. Bonds4

About 2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone

2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone (PubChem CID 18645863) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
PubChem CID18645863
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
SMILESCc1cc(C)c2c(c1)CC(CC(=O)C1C(=S)CN[C@@H]1C(=O)N1CCCC1)CC2
InChIInChI=1S/C23H30N2O2S/c1-14-9-15(2)18-6-5-16(11-17(18)10-14)12-19(26)21-20(28)13-24-22(21)23(27)25-7-3-4-8-25/h9-10,16,21-22,24H,3-8,11-13H2,1-2H3/t16?,21?,22-/m0/s1
InChIKeyXCGMOHPWWXSPBN-PZPSAWLHSA-N
XLogP2.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone?
The IUPAC name of 2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone (CID 18645863) is 2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone?
The canonical SMILES for 2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone is Cc1cc(C)c2c(c1)CC(CC(=O)C1C(=S)CN[C@@H]1C(=O)N1CCCC1)CC2.
What is the InChIKey of 2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone?
The InChIKey is XCGMOHPWWXSPBN-PZPSAWLHSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-14-9-15(2)18-6-5-16(11-17(18)10-14)12-19(26)21-20(28)13-24-22(21)23(27)25-7-3-4-8-25/h9-10,16,21-22,24H,3-8,11-13H2,1-2H3/t16?,21?,22-/m0/s1.
What are the key properties of 2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone?
2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone has a molecular weight of 398.57 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone is sourced from PubChem (CID 18645863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).