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

C27H22Cl2N4O2S2 — CID 17317406

IUPACN-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C27H22Cl2N4O2S2/c28-18-6-11-21-22(16-18)37-24(23(21)29)25(34)31-27(36)30-19-7-9-20(10-8-19)32-12-14-33(15-13-32)26(35)17-4-2-1-3-5-17/h1-11,16H,12-15H2,(H2,30,31,34,36)
InChIKeyRHXZHLLOZOSQCC-UHFFFAOYSA-N
MW569.54 g/mol
LogP6.30
Rot. Bonds4

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

N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 17317406) has the molecular formula C27H22Cl2N4O2S2 and a molecular weight of 569.54 g/mol. Its IUPAC name is N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID17317406
Molecular FormulaC27H22Cl2N4O2S2
Molecular Weight569.54 g/mol
Exact Mass568.06
IUPAC NameN-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C27H22Cl2N4O2S2/c28-18-6-11-21-22(16-18)37-24(23(21)29)25(34)31-27(36)30-19-7-9-20(10-8-19)32-12-14-33(15-13-32)26(35)17-4-2-1-3-5-17/h1-11,16H,12-15H2,(H2,30,31,34,36)
InChIKeyRHXZHLLOZOSQCC-UHFFFAOYSA-N
XLogP6.30
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.54
LogP ≤ 56.30
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-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17117860
3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17194977
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317643
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide
CID 17317363
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-bromobenzamide
CID 17317366
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17128107
3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 5026183
3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 2004246
3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17109749
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3917677
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 17317406) is N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is RHXZHLLOZOSQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O2S2/c28-18-6-11-21-22(16-18)37-24(23(21)29)25(34)31-27(36)30-19-7-9-20(10-8-19)32-12-14-33(15-13-32)26(35)17-4-2-1-3-5-17/h1-11,16H,12-15H2,(H2,30,31,34,36).
What are the key properties of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 569.54 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17317406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).