N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide

C25H19Cl2N3O5S — CID 71657141

IUPACN-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)cc1OC
InChIInChI=1S/C25H19Cl2N3O5S/c1-34-18-10-5-14(11-19(18)35-2)23(31)28-16-7-3-13(4-8-16)24(32)29-30-25(33)22-21(27)17-9-6-15(26)12-20(17)36-22/h3-12H,1-2H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyNTQGWLBHEKHOQC-UHFFFAOYSA-N
MW544.42 g/mol
LogP5.55
Rot. Bonds6

About N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide

N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide (PubChem CID 71657141) has the molecular formula C25H19Cl2N3O5S and a molecular weight of 544.42 g/mol. Its IUPAC name is N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
PubChem CID71657141
Molecular FormulaC25H19Cl2N3O5S
Molecular Weight544.42 g/mol
Exact Mass543.04
IUPAC NameN-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)cc1OC
InChIInChI=1S/C25H19Cl2N3O5S/c1-34-18-10-5-14(11-19(18)35-2)23(31)28-16-7-3-13(4-8-16)24(32)29-30-25(33)22-21(27)17-9-6-15(26)12-20(17)36-22/h3-12H,1-2H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyNTQGWLBHEKHOQC-UHFFFAOYSA-N
XLogP5.55
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.42
LogP ≤ 55.55
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-[2-(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)hydrazinyl]phenyl]-4-methylbenzamide
CID 174675332
3,6-dichloro-N-[4-(methylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 9091464
3-chloro-N'-(3-methoxy-4-propoxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 43004085
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3301189
ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4237522
3,6-dichloro-N-(6-methoxy-3-pyridinyl)-1-benzothiophene-2-carboxamide
CID 2373929
N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide
CID 56943063
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 34255946
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 15994045
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxybenzamide
CID 795184

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide (CID 71657141) is N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)cc1OC.
What is the InChIKey of N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The InChIKey is NTQGWLBHEKHOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O5S/c1-34-18-10-5-14(11-19(18)35-2)23(31)28-16-7-3-13(4-8-16)24(32)29-30-25(33)22-21(27)17-9-6-15(26)12-20(17)36-22/h3-12H,1-2H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide has a molecular weight of 544.42 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 71657141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).