N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide

C30H31N3O6S — CID 83277407

IUPACN-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCOCCCN1C(=O)C(Nc2ccc(OC)cc2OC)=C(Sc2cccc(NC(=O)c3ccc(C)cc3)c2)C1=O
InChIInChI=1S/C30H31N3O6S/c1-19-9-11-20(12-10-19)28(34)31-21-7-5-8-23(17-21)40-27-26(29(35)33(30(27)36)15-6-16-37-2)32-24-14-13-22(38-3)18-25(24)39-4/h5,7-14,17-18,32H,6,15-16H2,1-4H3,(H,31,34)
InChIKeyBOQAADABIMIUAW-UHFFFAOYSA-N
MW561.66 g/mol
LogP5.09
Rot. Bonds12

About N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide

N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 83277407) has the molecular formula C30H31N3O6S and a molecular weight of 561.66 g/mol. Its IUPAC name is N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
PubChem CID83277407
Molecular FormulaC30H31N3O6S
Molecular Weight561.66 g/mol
Exact Mass561.19
IUPAC NameN-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCOCCCN1C(=O)C(Nc2ccc(OC)cc2OC)=C(Sc2cccc(NC(=O)c3ccc(C)cc3)c2)C1=O
InChIInChI=1S/C30H31N3O6S/c1-19-9-11-20(12-10-19)28(34)31-21-7-5-8-23(17-21)40-27-26(29(35)33(30(27)36)15-6-16-37-2)32-24-14-13-22(38-3)18-25(24)39-4/h5,7-14,17-18,32H,6,15-16H2,1-4H3,(H,31,34)
InChIKeyBOQAADABIMIUAW-UHFFFAOYSA-N
XLogP5.09
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 83274255
4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277714
N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide
CID 83274281
3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83276063
N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83274363
2-chloro-N-[3-[4-(3,4-dimethylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83276896
2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 91635623
N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275014
N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 83275169
N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 71957007
N-[3-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83276041
N-[4-[4-(2,4-dimethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methoxybenzamide
CID 83274721

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide (CID 83277407) is N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide is COCCCN1C(=O)C(Nc2ccc(OC)cc2OC)=C(Sc2cccc(NC(=O)c3ccc(C)cc3)c2)C1=O.
What is the InChIKey of N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
The InChIKey is BOQAADABIMIUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6S/c1-19-9-11-20(12-10-19)28(34)31-21-7-5-8-23(17-21)40-27-26(29(35)33(30(27)36)15-6-16-37-2)32-24-14-13-22(38-3)18-25(24)39-4/h5,7-14,17-18,32H,6,15-16H2,1-4H3,(H,31,34).
What are the key properties of N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 561.66 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 83277407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).