2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone

C20H25N3O2S — CID 18645775

IUPAC2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
SMILESNc1ccc2c(c1)CC(CC(=O)C1C(=S)CN[C@@H]1C(=O)N1CCCC1)C2
InChIInChI=1S/C20H25N3O2S/c21-15-4-3-13-7-12(8-14(13)10-15)9-16(24)18-17(26)11-22-19(18)20(25)23-5-1-2-6-23/h3-4,10,12,18-19,22H,1-2,5-9,11,21H2/t12?,18?,19-/m0/s1
InChIKeyMKYXDVRVXQRXDK-QNMGIUOZSA-N
MW371.51 g/mol
LogP1.52
Rot. Bonds4

About 2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone

2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone (PubChem CID 18645775) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
PubChem CID18645775
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
SMILESNc1ccc2c(c1)CC(CC(=O)C1C(=S)CN[C@@H]1C(=O)N1CCCC1)C2
InChIInChI=1S/C20H25N3O2S/c21-15-4-3-13-7-12(8-14(13)10-15)9-16(24)18-17(26)11-22-19(18)20(25)23-5-1-2-6-23/h3-4,10,12,18-19,22H,1-2,5-9,11,21H2/t12?,18?,19-/m0/s1
InChIKeyMKYXDVRVXQRXDK-QNMGIUOZSA-N
XLogP1.52
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone?
The IUPAC name of 2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone (CID 18645775) is 2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone?
The canonical SMILES for 2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone is Nc1ccc2c(c1)CC(CC(=O)C1C(=S)CN[C@@H]1C(=O)N1CCCC1)C2.
What is the InChIKey of 2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone?
The InChIKey is MKYXDVRVXQRXDK-QNMGIUOZSA-N. The full InChI is InChI=1S/C20H25N3O2S/c21-15-4-3-13-7-12(8-14(13)10-15)9-16(24)18-17(26)11-22-19(18)20(25)23-5-1-2-6-23/h3-4,10,12,18-19,22H,1-2,5-9,11,21H2/t12?,18?,19-/m0/s1.
What are the key properties of 2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone?
2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone has a molecular weight of 371.51 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone is sourced from PubChem (CID 18645775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).