N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide

C33H29N3O6S — CID 83277789

IUPACN-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SC3=C(Nc4ccc(C)cc4)C(=O)N(c4ccc(OC)cc4OC)C3=O)cc2)c1
InChIInChI=1S/C33H29N3O6S/c1-20-8-10-22(11-9-20)34-29-30(33(39)36(32(29)38)27-17-14-25(41-3)19-28(27)42-4)43-26-15-12-23(13-16-26)35-31(37)21-6-5-7-24(18-21)40-2/h5-19,34H,1-4H3,(H,35,37)
InChIKeyXKDGGTVCOZJPCM-UHFFFAOYSA-N
MW595.68 g/mol
LogP6.26
Rot. Bonds10

About N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide

N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 83277789) has the molecular formula C33H29N3O6S and a molecular weight of 595.68 g/mol. Its IUPAC name is N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
PubChem CID83277789
Molecular FormulaC33H29N3O6S
Molecular Weight595.68 g/mol
Exact Mass595.18
IUPAC NameN-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SC3=C(Nc4ccc(C)cc4)C(=O)N(c4ccc(OC)cc4OC)C3=O)cc2)c1
InChIInChI=1S/C33H29N3O6S/c1-20-8-10-22(11-9-20)34-29-30(33(39)36(32(29)38)27-17-14-25(41-3)19-28(27)42-4)43-26-15-12-23(13-16-26)35-31(37)21-6-5-7-24(18-21)40-2/h5-19,34H,1-4H3,(H,35,37)
InChIKeyXKDGGTVCOZJPCM-UHFFFAOYSA-N
XLogP6.26
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
CID 91635539
N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274661
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274656
N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277872
N-[3-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274654
N-[4-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275041
N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
CID 71957001
N-[4-[4-anilino-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide
CID 83275987
N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 71957007
N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277887
N-[4-[4-(2,4-dimethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methoxybenzamide
CID 83274721
N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277870

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide (CID 83277789) is N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(SC3=C(Nc4ccc(C)cc4)C(=O)N(c4ccc(OC)cc4OC)C3=O)cc2)c1.
What is the InChIKey of N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide?
The InChIKey is XKDGGTVCOZJPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O6S/c1-20-8-10-22(11-9-20)34-29-30(33(39)36(32(29)38)27-17-14-25(41-3)19-28(27)42-4)43-26-15-12-23(13-16-26)35-31(37)21-6-5-7-24(18-21)40-2/h5-19,34H,1-4H3,(H,35,37).
What are the key properties of N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide?
N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 595.68 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 83277789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).