3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide

C27H25N3O5S — CID 135173774

IUPAC3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1SNc1cccc(Nc2c(OC)c(=O)c2=O)c1
InChIInChI=1S/C27H25N3O5S/c1-30(2)27(33)18-8-5-7-16(13-18)17-11-12-21(34-3)22(14-17)36-29-20-10-6-9-19(15-20)28-23-24(31)25(32)26(23)35-4/h5-15,28-29H,1-4H3
InChIKeyCSQZQQQEDUMQAA-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.53
Rot. Bonds9

About 3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide

3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide (PubChem CID 135173774) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide
PubChem CID135173774
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Name3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1SNc1cccc(Nc2c(OC)c(=O)c2=O)c1
InChIInChI=1S/C27H25N3O5S/c1-30(2)27(33)18-8-5-7-16(13-18)17-11-12-21(34-3)22(14-17)36-29-20-10-6-9-19(15-20)28-23-24(31)25(32)26(23)35-4/h5-15,28-29H,1-4H3
InChIKeyCSQZQQQEDUMQAA-UHFFFAOYSA-N
XLogP4.53
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide (CID 135173774) is 3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1SNc1cccc(Nc2c(OC)c(=O)c2=O)c1.
What is the InChIKey of 3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide?
The InChIKey is CSQZQQQEDUMQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-30(2)27(33)18-8-5-7-16(13-18)17-11-12-21(34-3)22(14-17)36-29-20-10-6-9-19(15-20)28-23-24(31)25(32)26(23)35-4/h5-15,28-29H,1-4H3.
What are the key properties of 3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide?
3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide has a molecular weight of 503.58 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 135173774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).