N-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide

C25H22ClN3O4S — CID 174675332

IUPACN-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide
SMILESCOc1cc2sc(C(=O)NNc3ccc(NC(=O)c4ccc(C)cc4)cc3)c(Cl)c2cc1OC
InChIInChI=1S/C25H22ClN3O4S/c1-14-4-6-15(7-5-14)24(30)27-16-8-10-17(11-9-16)28-29-25(31)23-22(26)18-12-19(32-2)20(33-3)13-21(18)34-23/h4-13,28H,1-3H3,(H,27,30)(H,29,31)
InChIKeyGUIIQGFRGNXGOG-UHFFFAOYSA-N
MW495.99 g/mol
LogP5.89
Rot. Bonds7

About N-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide

N-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide (PubChem CID 174675332) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide
PubChem CID174675332
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC NameN-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide
SMILESCOc1cc2sc(C(=O)NNc3ccc(NC(=O)c4ccc(C)cc4)cc3)c(Cl)c2cc1OC
InChIInChI=1S/C25H22ClN3O4S/c1-14-4-6-15(7-5-14)24(30)27-16-8-10-17(11-9-16)28-29-25(31)23-22(26)18-12-19(32-2)20(33-3)13-21(18)34-23/h4-13,28H,1-3H3,(H,27,30)(H,29,31)
InChIKeyGUIIQGFRGNXGOG-UHFFFAOYSA-N
XLogP5.89
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 71656771
N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 71657141
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890
3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513616
3-chloro-4-methoxy-N-(4-methylphenyl)benzamide
CID 2976183
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3301189
N-(4-methylphenyl)-4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]hydrazinyl]benzamide
CID 139337158
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225805
N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide
CID 56943063
3,6-dichloro-N-[4-(methylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 9091464
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide?
The IUPAC name of N-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide (CID 174675332) is N-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide is COc1cc2sc(C(=O)NNc3ccc(NC(=O)c4ccc(C)cc4)cc3)c(Cl)c2cc1OC.
What is the InChIKey of N-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide?
The InChIKey is GUIIQGFRGNXGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-14-4-6-15(7-5-14)24(30)27-16-8-10-17(11-9-16)28-29-25(31)23-22(26)18-12-19(32-2)20(33-3)13-21(18)34-23/h4-13,28H,1-3H3,(H,27,30)(H,29,31).
What are the key properties of N-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide?
N-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide has a molecular weight of 495.99 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 174675332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).