(3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid

C23H24ClNO3S2 — CID 135222059

IUPAC(3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid
SMILESCC#Cc1ccc2sc3cc(Cl)c([C@](C)(CC(=O)O)NS(=O)C(C)(C)C)cc3c2c1
InChIInChI=1S/C23H24ClNO3S2/c1-6-7-14-8-9-19-15(10-14)16-11-17(18(24)12-20(16)29-19)23(5,13-21(26)27)25-30(28)22(2,3)4/h8-12,25H,13H2,1-5H3,(H,26,27)/t23-,30?/m0/s1
InChIKeyIACZLVGBNPAECI-IHOKFDBFSA-N
MW462.04 g/mol
LogP5.82
Rot. Bonds5

About (3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid

(3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid (PubChem CID 135222059) has the molecular formula C23H24ClNO3S2 and a molecular weight of 462.04 g/mol. Its IUPAC name is (3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid
PubChem CID135222059
Molecular FormulaC23H24ClNO3S2
Molecular Weight462.04 g/mol
Exact Mass461.09
IUPAC Name(3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid
SMILESCC#Cc1ccc2sc3cc(Cl)c([C@](C)(CC(=O)O)NS(=O)C(C)(C)C)cc3c2c1
InChIInChI=1S/C23H24ClNO3S2/c1-6-7-14-8-9-19-15(10-14)16-11-17(18(24)12-20(16)29-19)23(5,13-21(26)27)25-30(28)22(2,3)4/h8-12,25H,13H2,1-5H3,(H,26,27)/t23-,30?/m0/s1
InChIKeyIACZLVGBNPAECI-IHOKFDBFSA-N
XLogP5.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.04
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid?
The IUPAC name of (3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid (CID 135222059) is (3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid.
What is the SMILES notation for (3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid?
The canonical SMILES for (3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid is CC#Cc1ccc2sc3cc(Cl)c([C@](C)(CC(=O)O)NS(=O)C(C)(C)C)cc3c2c1.
What is the InChIKey of (3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid?
The InChIKey is IACZLVGBNPAECI-IHOKFDBFSA-N. The full InChI is InChI=1S/C23H24ClNO3S2/c1-6-7-14-8-9-19-15(10-14)16-11-17(18(24)12-20(16)29-19)23(5,13-21(26)27)25-30(28)22(2,3)4/h8-12,25H,13H2,1-5H3,(H,26,27)/t23-,30?/m0/s1.
What are the key properties of (3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid?
(3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid has a molecular weight of 462.04 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(tert-butylsulfinylamino)-3-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)butanoic acid is sourced from PubChem (CID 135222059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).