N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

C24H23Cl3N4O2S2 — CID 17317643

IUPACN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2Cl)CC1
InChIInChI=1S/C24H23Cl3N4O2S2/c1-2-3-20(32)31-10-8-30(9-11-31)18-7-5-15(13-17(18)26)28-24(34)29-23(33)22-21(27)16-6-4-14(25)12-19(16)35-22/h4-7,12-13H,2-3,8-11H2,1H3,(H2,28,29,33,34)
InChIKeyIEKLMLOQWMQUIM-UHFFFAOYSA-N
MW569.97 g/mol
LogP6.44
Rot. Bonds5

About N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 17317643) has the molecular formula C24H23Cl3N4O2S2 and a molecular weight of 569.97 g/mol. Its IUPAC name is N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID17317643
Molecular FormulaC24H23Cl3N4O2S2
Molecular Weight569.97 g/mol
Exact Mass568.03
IUPAC NameN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2Cl)CC1
InChIInChI=1S/C24H23Cl3N4O2S2/c1-2-3-20(32)31-10-8-30(9-11-31)18-7-5-15(13-17(18)26)28-24(34)29-23(33)22-21(27)16-6-4-14(25)12-19(16)35-22/h4-7,12-13H,2-3,8-11H2,1H3,(H2,28,29,33,34)
InChIKeyIEKLMLOQWMQUIM-UHFFFAOYSA-N
XLogP6.44
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.97
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4209353
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2944003
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 17116062
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide
CID 22778247
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317406
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide
CID 17317624
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17116068
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358351

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 17317643) is N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2Cl)CC1.
What is the InChIKey of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is IEKLMLOQWMQUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3N4O2S2/c1-2-3-20(32)31-10-8-30(9-11-31)18-7-5-15(13-17(18)26)28-24(34)29-23(33)22-21(27)16-6-4-14(25)12-19(16)35-22/h4-7,12-13H,2-3,8-11H2,1H3,(H2,28,29,33,34).
What are the key properties of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 569.97 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17317643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).