(2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide

C20H21NO3S2 — CID 145385609

IUPAC(2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide
SMILESNC(=O)[C@@]1(C2(Cc3ccccc3)OCCO2)SCC(c2ccccc2)S1
InChIInChI=1S/C20H21NO3S2/c21-18(22)20(25-14-17(26-20)16-9-5-2-6-10-16)19(23-11-12-24-19)13-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H2,21,22)/t17?,20-/m1/s1
InChIKeyXTHRPFRLGBTPAB-UUSAFJCLSA-N
MW387.53 g/mol
LogP3.38
Rot. Bonds5

About (2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide

(2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide (PubChem CID 145385609) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide
PubChem CID145385609
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC Name(2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide
SMILESNC(=O)[C@@]1(C2(Cc3ccccc3)OCCO2)SCC(c2ccccc2)S1
InChIInChI=1S/C20H21NO3S2/c21-18(22)20(25-14-17(26-20)16-9-5-2-6-10-16)19(23-11-12-24-19)13-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H2,21,22)/t17?,20-/m1/s1
InChIKeyXTHRPFRLGBTPAB-UUSAFJCLSA-N
XLogP3.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385600
(2S)-2-(1-hydroxy-2-phenylethyl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385602
(2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolan-2-amine
CID 145385606
(2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385618
(2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide
CID 145385634
(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-2-(1-phenyl-2-sulfanylethyl)sulfanylacetamide
CID 145385637
(2R)-2-[2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385641
(2R)-2-(1-hydroxy-2-phenylethyl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385646
(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385647
(2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide
CID 145385656

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide?
The IUPAC name of (2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide (CID 145385609) is (2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide.
What is the SMILES notation for (2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide?
The canonical SMILES for (2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide is NC(=O)[C@@]1(C2(Cc3ccccc3)OCCO2)SCC(c2ccccc2)S1.
What is the InChIKey of (2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide?
The InChIKey is XTHRPFRLGBTPAB-UUSAFJCLSA-N. The full InChI is InChI=1S/C20H21NO3S2/c21-18(22)20(25-14-17(26-20)16-9-5-2-6-10-16)19(23-11-12-24-19)13-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H2,21,22)/t17?,20-/m1/s1.
What are the key properties of (2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide?
(2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide has a molecular weight of 387.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide is sourced from PubChem (CID 145385609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).