tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate

C25H26ClNO3S2 — CID 89232069

IUPACtert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(NSc2ccc(-c3ccc(Cl)cc3)s2)CC1(CO)c1ccccc1
InChIInChI=1S/C25H26ClNO3S2/c1-23(2,3)30-22(29)25(15-24(25,16-28)18-7-5-4-6-8-18)27-32-21-14-13-20(31-21)17-9-11-19(26)12-10-17/h4-14,27-28H,15-16H2,1-3H3
InChIKeyVEJCYZDLJNHVEC-UHFFFAOYSA-N
MW488.07 g/mol
LogP6.08
Rot. Bonds7

About tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate

tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate (PubChem CID 89232069) has the molecular formula C25H26ClNO3S2 and a molecular weight of 488.07 g/mol. Its IUPAC name is tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate
PubChem CID89232069
Molecular FormulaC25H26ClNO3S2
Molecular Weight488.07 g/mol
Exact Mass487.10
IUPAC Nametert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(NSc2ccc(-c3ccc(Cl)cc3)s2)CC1(CO)c1ccccc1
InChIInChI=1S/C25H26ClNO3S2/c1-23(2,3)30-22(29)25(15-24(25,16-28)18-7-5-4-6-8-18)27-32-21-14-13-20(31-21)17-9-11-19(26)12-10-17/h4-14,27-28H,15-16H2,1-3H3
InChIKeyVEJCYZDLJNHVEC-UHFFFAOYSA-N
XLogP6.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.07
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate (CID 89232069) is tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1(NSc2ccc(-c3ccc(Cl)cc3)s2)CC1(CO)c1ccccc1.
What is the InChIKey of tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate?
The InChIKey is VEJCYZDLJNHVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3S2/c1-23(2,3)30-22(29)25(15-24(25,16-28)18-7-5-4-6-8-18)27-32-21-14-13-20(31-21)17-9-11-19(26)12-10-17/h4-14,27-28H,15-16H2,1-3H3.
What are the key properties of tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate?
tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate has a molecular weight of 488.07 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 89232069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).