N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide

C32H27N3O4S — CID 83274656

IUPACN-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SC3=C(Nc4ccc(C)c(C)c4)C(=O)N(c4ccccc4)C3=O)cc2)c1
InChIInChI=1S/C32H27N3O4S/c1-20-12-13-24(18-21(20)2)33-28-29(32(38)35(31(28)37)25-9-5-4-6-10-25)40-27-16-14-23(15-17-27)34-30(36)22-8-7-11-26(19-22)39-3/h4-19,33H,1-3H3,(H,34,36)
InChIKeyBCCWQAZTXKPTNR-UHFFFAOYSA-N
MW549.65 g/mol
LogP6.55
Rot. Bonds8

About N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide

N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 83274656) has the molecular formula C32H27N3O4S and a molecular weight of 549.65 g/mol. Its IUPAC name is N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
PubChem CID83274656
Molecular FormulaC32H27N3O4S
Molecular Weight549.65 g/mol
Exact Mass549.17
IUPAC NameN-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SC3=C(Nc4ccc(C)c(C)c4)C(=O)N(c4ccccc4)C3=O)cc2)c1
InChIInChI=1S/C32H27N3O4S/c1-20-12-13-24(18-21(20)2)33-28-29(32(38)35(31(28)37)25-9-5-4-6-10-25)40-27-16-14-23(15-17-27)34-30(36)22-8-7-11-26(19-22)39-3/h4-19,33H,1-3H3,(H,34,36)
InChIKeyBCCWQAZTXKPTNR-UHFFFAOYSA-N
XLogP6.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274654
N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274661
N-[4-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275041
N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83277789
N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277872
N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275014
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275324
N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277870
N-[4-[4-(2,4-dimethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methoxybenzamide
CID 83274721
ethyl 4-[3-(3-methoxyanilino)-4-(4-methylphenyl)sulfanyl-2,5-dioxopyrrol-1-yl]benzoate
CID 2792571
N-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277209
3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83278992

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide (CID 83274656) is N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(SC3=C(Nc4ccc(C)c(C)c4)C(=O)N(c4ccccc4)C3=O)cc2)c1.
What is the InChIKey of N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide?
The InChIKey is BCCWQAZTXKPTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O4S/c1-20-12-13-24(18-21(20)2)33-28-29(32(38)35(31(28)37)25-9-5-4-6-10-25)40-27-16-14-23(15-17-27)34-30(36)22-8-7-11-26(19-22)39-3/h4-19,33H,1-3H3,(H,34,36).
What are the key properties of N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide?
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 549.65 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 83274656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).