(3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one

C25H22N2OS — CID 71373466

IUPAC(3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one
SMILESC#CCS[C@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2OS/c1-2-18-29-24-22(23(28)26-24)27-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17,22,24,27H,18H2,(H,26,28)/t22-,24-/m1/s1
InChIKeyHQTTZUFPSNGPKF-ISKFKSNPSA-N
MW398.53 g/mol
LogP3.76
Rot. Bonds7

About (3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one

(3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one (PubChem CID 71373466) has the molecular formula C25H22N2OS and a molecular weight of 398.53 g/mol. Its IUPAC name is (3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one
PubChem CID71373466
Molecular FormulaC25H22N2OS
Molecular Weight398.53 g/mol
Exact Mass398.15
IUPAC Name(3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one
SMILESC#CCS[C@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2OS/c1-2-18-29-24-22(23(28)26-24)27-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17,22,24,27H,18H2,(H,26,28)/t22-,24-/m1/s1
InChIKeyHQTTZUFPSNGPKF-ISKFKSNPSA-N
XLogP3.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one?
The IUPAC name of (3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one (CID 71373466) is (3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one.
What is the SMILES notation for (3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one?
The canonical SMILES for (3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one is C#CCS[C@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one?
The InChIKey is HQTTZUFPSNGPKF-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H22N2OS/c1-2-18-29-24-22(23(28)26-24)27-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17,22,24,27H,18H2,(H,26,28)/t22-,24-/m1/s1.
What are the key properties of (3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one?
(3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one has a molecular weight of 398.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one is sourced from PubChem (CID 71373466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).