N-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide

C29H29N3O5S — CID 83276057

IUPACN-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
SMILESCOc1ccc(C)cc1NC1=C(Sc2ccc(NC(=O)C3CCCC3)cc2)C(=O)N(Cc2ccco2)C1=O
InChIInChI=1S/C29H29N3O5S/c1-18-9-14-24(36-2)23(16-18)31-25-26(29(35)32(28(25)34)17-21-8-5-15-37-21)38-22-12-10-20(11-13-22)30-27(33)19-6-3-4-7-19/h5,8-16,19,31H,3-4,6-7,17H2,1-2H3,(H,30,33)
InChIKeyRFDXEMFBCLDYGT-UHFFFAOYSA-N
MW531.63 g/mol
LogP5.71
Rot. Bonds9

About N-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide

N-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide (PubChem CID 83276057) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is N-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
PubChem CID83276057
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC NameN-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
SMILESCOc1ccc(C)cc1NC1=C(Sc2ccc(NC(=O)C3CCCC3)cc2)C(=O)N(Cc2ccco2)C1=O
InChIInChI=1S/C29H29N3O5S/c1-18-9-14-24(36-2)23(16-18)31-25-26(29(35)32(28(25)34)17-21-8-5-15-37-21)38-22-12-10-20(11-13-22)30-27(33)19-6-3-4-7-19/h5,8-16,19,31H,3-4,6-7,17H2,1-2H3,(H,30,33)
InChIKeyRFDXEMFBCLDYGT-UHFFFAOYSA-N
XLogP5.71
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(2-methoxy-5-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 71959288
N-[3-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83276041
N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277883
N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 83277434
N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide
CID 83277766
3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277780
1-(furan-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2998321
N-[4-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83279009
2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 91635623
3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277298
3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83276063
3-(2,5-dimethoxyanilino)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600518

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide (CID 83276057) is N-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide is COc1ccc(C)cc1NC1=C(Sc2ccc(NC(=O)C3CCCC3)cc2)C(=O)N(Cc2ccco2)C1=O.
What is the InChIKey of N-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide?
The InChIKey is RFDXEMFBCLDYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-18-9-14-24(36-2)23(16-18)31-25-26(29(35)32(28(25)34)17-21-8-5-15-37-21)38-22-12-10-20(11-13-22)30-27(33)19-6-3-4-7-19/h5,8-16,19,31H,3-4,6-7,17H2,1-2H3,(H,30,33).
What are the key properties of N-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide?
N-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide has a molecular weight of 531.63 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide is sourced from PubChem (CID 83276057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).