2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide

C21H28F2N2O2S2 — CID 142522539

IUPAC2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide
SMILESCC(C)(O)c1cc(F)c(SN)s1.CC(C)c1cc(F)cc(C2CC2)c1CC(N)=O
InChIInChI=1S/C14H18FNO.C7H10FNOS2/c1-8(2)11-5-10(15)6-12(9-3-4-9)13(11)7-14(16)17;1-7(2,10)5-3-4(8)6(11-5)12-9/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,17);3,10H,9H2,1-2H3
InChIKeyVMIUSFUWHKKJNY-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.93
Rot. Bonds6

About 2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide

2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide (PubChem CID 142522539) has the molecular formula C21H28F2N2O2S2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide
PubChem CID142522539
Molecular FormulaC21H28F2N2O2S2
Molecular Weight442.60 g/mol
Exact Mass442.16
IUPAC Name2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide
SMILESCC(C)(O)c1cc(F)c(SN)s1.CC(C)c1cc(F)cc(C2CC2)c1CC(N)=O
InChIInChI=1S/C14H18FNO.C7H10FNOS2/c1-8(2)11-5-10(15)6-12(9-3-4-9)13(11)7-14(16)17;1-7(2,10)5-3-4(8)6(11-5)12-9/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,17);3,10H,9H2,1-2H3
InChIKeyVMIUSFUWHKKJNY-UHFFFAOYSA-N
XLogP4.93
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide (CID 142522539) is 2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide is CC(C)(O)c1cc(F)c(SN)s1.CC(C)c1cc(F)cc(C2CC2)c1CC(N)=O.
What is the InChIKey of 2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide?
The InChIKey is VMIUSFUWHKKJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO.C7H10FNOS2/c1-8(2)11-5-10(15)6-12(9-3-4-9)13(11)7-14(16)17;1-7(2,10)5-3-4(8)6(11-5)12-9/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,17);3,10H,9H2,1-2H3.
What are the key properties of 2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide?
2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide has a molecular weight of 442.60 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminosulfanyl-4-fluorothiophen-2-yl)propan-2-ol;2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 142522539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).