4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid

C20H21NO2S2 — CID 143415320

IUPAC4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid
SMILESCN(CCCCc1ccccc1Sc1csc2ccccc12)C(=O)O
InChIInChI=1S/C20H21NO2S2/c1-21(20(22)23)13-7-6-9-15-8-2-4-11-17(15)25-19-14-24-18-12-5-3-10-16(18)19/h2-5,8,10-12,14H,6-7,9,13H2,1H3,(H,22,23)
InChIKeyWTRCZPNFZDEWAU-UHFFFAOYSA-N
MW371.53 g/mol
LogP5.99
Rot. Bonds7

About 4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid

4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid (PubChem CID 143415320) has the molecular formula C20H21NO2S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid.

Molecular Properties

Compound Name4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid
PubChem CID143415320
Molecular FormulaC20H21NO2S2
Molecular Weight371.53 g/mol
Exact Mass371.10
IUPAC Name4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid
SMILESCN(CCCCc1ccccc1Sc1csc2ccccc12)C(=O)O
InChIInChI=1S/C20H21NO2S2/c1-21(20(22)23)13-7-6-9-15-8-2-4-11-17(15)25-19-14-24-18-12-5-3-10-16(18)19/h2-5,8,10-12,14H,6-7,9,13H2,1H3,(H,22,23)
InChIKeyWTRCZPNFZDEWAU-UHFFFAOYSA-N
XLogP5.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.99
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

N-methyl-N-(3-phenylpropyl)-1-benzothiophene-3-carboxamide
CID 112826472
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 116853067
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide
CID 115172721
3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 138045748
3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-ol
CID 15982556
3-(1-benzothiophen-3-yl)-N',N'-dimethylpropanehydrazide
CID 116847650
1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea
CID 87003268
1-benzothiophen-3-yl N,N-dimethylcarbamodithioate
CID 86082755
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429
N-(1-benzothiophen-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 75414970

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid?
The IUPAC name of 4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid (CID 143415320) is 4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid.
What is the SMILES notation for 4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid?
The canonical SMILES for 4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid is CN(CCCCc1ccccc1Sc1csc2ccccc12)C(=O)O.
What is the InChIKey of 4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid?
The InChIKey is WTRCZPNFZDEWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S2/c1-21(20(22)23)13-7-6-9-15-8-2-4-11-17(15)25-19-14-24-18-12-5-3-10-16(18)19/h2-5,8,10-12,14H,6-7,9,13H2,1H3,(H,22,23).
What are the key properties of 4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid?
4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid has a molecular weight of 371.53 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid is sourced from PubChem (CID 143415320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).