4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide

C21H21NOS2 — CID 24683529

IUPAC4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide
SMILESO=C(CCCSc1ccccc1)NC(c1ccccc1)c1cccs1
InChIInChI=1S/C21H21NOS2/c23-20(14-8-15-24-18-11-5-2-6-12-18)22-21(19-13-7-16-25-19)17-9-3-1-4-10-17/h1-7,9-13,16,21H,8,14-15H2,(H,22,23)
InChIKeyGNTPOPKZSXUCFT-UHFFFAOYSA-N
MW367.54 g/mol
LogP5.53
Rot. Bonds8

About 4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide

4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide (PubChem CID 24683529) has the molecular formula C21H21NOS2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide.

Molecular Properties

Compound Name4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide
PubChem CID24683529
Molecular FormulaC21H21NOS2
Molecular Weight367.54 g/mol
Exact Mass367.11
IUPAC Name4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide
SMILESO=C(CCCSc1ccccc1)NC(c1ccccc1)c1cccs1
InChIInChI=1S/C21H21NOS2/c23-20(14-8-15-24-18-11-5-2-6-12-18)22-21(19-13-7-16-25-19)17-9-3-1-4-10-17/h1-7,9-13,16,21H,8,14-15H2,(H,22,23)
InChIKeyGNTPOPKZSXUCFT-UHFFFAOYSA-N
XLogP5.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxyphenoxy)-N-[(S)-phenyl(thiophen-2-yl)methyl]butanamide
CID 8853760
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8866543
methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate
CID 9344511
2-benzylsulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9290006
4-amino-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]butanamide
CID 119296390
3-cyclohexyl-N-[phenyl(thiophen-2-yl)methyl]propanamide
CID 18290416
3-(1-methyltetrazol-5-yl)sulfanyl-N-[phenyl(thiophen-2-yl)methyl]propanamide
CID 42930160
2-phenoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8820676
2-(2-methoxyethylamino)-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 78912542
N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide
CID 24682641
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866542
2-ethoxy-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 60682552

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide?
The IUPAC name of 4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide (CID 24683529) is 4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide.
What is the SMILES notation for 4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide?
The canonical SMILES for 4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide is O=C(CCCSc1ccccc1)NC(c1ccccc1)c1cccs1.
What is the InChIKey of 4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide?
The InChIKey is GNTPOPKZSXUCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NOS2/c23-20(14-8-15-24-18-11-5-2-6-12-18)22-21(19-13-7-16-25-19)17-9-3-1-4-10-17/h1-7,9-13,16,21H,8,14-15H2,(H,22,23).
What are the key properties of 4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide?
4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide has a molecular weight of 367.54 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide is sourced from PubChem (CID 24683529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).