N-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide

C23H23N3O3S2 — CID 121062981

IUPACN-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide
SMILESO=C(CCSc1ccccc1)Nc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1
InChIInChI=1S/C23H23N3O3S2/c27-21(12-16-30-19-5-2-1-3-6-19)26-18-10-8-17(9-11-18)22(28)24-13-14-25-23(29)20-7-4-15-31-20/h1-11,15H,12-14,16H2,(H,24,28)(H,25,29)(H,26,27)
InChIKeyAGNWFIWKZFLJND-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.03
Rot. Bonds10

About N-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide

N-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide (PubChem CID 121062981) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide
PubChem CID121062981
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC NameN-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide
SMILESO=C(CCSc1ccccc1)Nc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1
InChIInChI=1S/C23H23N3O3S2/c27-21(12-16-30-19-5-2-1-3-6-19)26-18-10-8-17(9-11-18)22(28)24-13-14-25-23(29)20-7-4-15-31-20/h1-11,15H,12-14,16H2,(H,24,28)(H,25,29)(H,26,27)
InChIKeyAGNWFIWKZFLJND-UHFFFAOYSA-N
XLogP4.03
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-phenylsulfanylethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 9483103
N'-(3-phenylsulfanylpropanoyl)thiophene-2-carbohydrazide
CID 9479389
N-[3-(4-chloroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499773
N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]thiophene-2-carboxamide
CID 26444525
N-[3-(4-acetamidoanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 27648785
N-(4-methoxyphenyl)-4-(3-phenylsulfanylpropanoylamino)benzamide
CID 9415706
N-[4-(benzylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 2979144
2-[[4-(thiophene-2-carbonylamino)benzoyl]amino]acetic acid
CID 2731835
N-[2-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121062906
N-[3-(4-methylsulfonylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 18191008
3-phenylsulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 23973484
N-[3-oxo-3-[4-(propan-2-ylcarbamoylamino)anilino]propyl]thiophene-2-carboxamide
CID 38196534

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide (CID 121062981) is N-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide is O=C(CCSc1ccccc1)Nc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1.
What is the InChIKey of N-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide?
The InChIKey is AGNWFIWKZFLJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c27-21(12-16-30-19-5-2-1-3-6-19)26-18-10-8-17(9-11-18)22(28)24-13-14-25-23(29)20-7-4-15-31-20/h1-11,15H,12-14,16H2,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of N-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide?
N-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 121062981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).