N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide

C16H17BrFNOS2 — CID 46235558

IUPACN-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1cc(Br)cs1)C(=O)CCCSc1ccc(F)cc1
InChIInChI=1S/C16H17BrFNOS2/c1-19(10-15-9-12(17)11-22-15)16(20)3-2-8-21-14-6-4-13(18)5-7-14/h4-7,9,11H,2-3,8,10H2,1H3
InChIKeyUZSAOCGJBDORJX-UHFFFAOYSA-N
MW402.35 g/mol
LogP5.18
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide

N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide (PubChem CID 46235558) has the molecular formula C16H17BrFNOS2 and a molecular weight of 402.35 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide
PubChem CID46235558
Molecular FormulaC16H17BrFNOS2
Molecular Weight402.35 g/mol
Exact Mass400.99
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1cc(Br)cs1)C(=O)CCCSc1ccc(F)cc1
InChIInChI=1S/C16H17BrFNOS2/c1-19(10-15-9-12(17)11-22-15)16(20)3-2-8-21-14-6-4-13(18)5-7-14/h4-7,9,11H,2-3,8,10H2,1H3
InChIKeyUZSAOCGJBDORJX-UHFFFAOYSA-N
XLogP5.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide (CID 46235558) is N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide is CN(Cc1cc(Br)cs1)C(=O)CCCSc1ccc(F)cc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
The InChIKey is UZSAOCGJBDORJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNOS2/c1-19(10-15-9-12(17)11-22-15)16(20)3-2-8-21-14-6-4-13(18)5-7-14/h4-7,9,11H,2-3,8,10H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide has a molecular weight of 402.35 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 46235558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).