butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate

C22H20ClNO3S — CID 3408112

IUPACbutyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)C=Cc2cccc(Cl)c2)sc2ccccc12
InChIInChI=1S/C22H20ClNO3S/c1-2-3-13-27-22(26)20-17-9-4-5-10-18(17)28-21(20)24-19(25)12-11-15-7-6-8-16(23)14-15/h4-12,14H,2-3,13H2,1H3,(H,24,25)
InChIKeyLPKPXWLPTMEDEB-UHFFFAOYSA-N
MW413.93 g/mol
LogP6.16
Rot. Bonds7

About butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate

butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate (PubChem CID 3408112) has the molecular formula C22H20ClNO3S and a molecular weight of 413.93 g/mol. Its IUPAC name is butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
PubChem CID3408112
Molecular FormulaC22H20ClNO3S
Molecular Weight413.93 g/mol
Exact Mass413.09
IUPAC Namebutyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)C=Cc2cccc(Cl)c2)sc2ccccc12
InChIInChI=1S/C22H20ClNO3S/c1-2-3-13-27-22(26)20-17-9-4-5-10-18(17)28-21(20)24-19(25)12-11-15-7-6-8-16(23)14-15/h4-12,14H,2-3,13H2,1H3,(H,24,25)
InChIKeyLPKPXWLPTMEDEB-UHFFFAOYSA-N
XLogP6.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 5083814
butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6258611
butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6006047
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3379119
butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
CID 4085031
butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 5210854
butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102103
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 4173539
ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 74908187
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6075714
butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate
CID 3363175

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate (CID 3408112) is butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)C=Cc2cccc(Cl)c2)sc2ccccc12.
What is the InChIKey of butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
The InChIKey is LPKPXWLPTMEDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3S/c1-2-3-13-27-22(26)20-17-9-4-5-10-18(17)28-21(20)24-19(25)12-11-15-7-6-8-16(23)14-15/h4-12,14H,2-3,13H2,1H3,(H,24,25).
What are the key properties of butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate has a molecular weight of 413.93 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3408112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).