methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate

C24H26N2O8S — CID 21179067

IUPACmethyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C24H26N2O8S/c1-33-23(29)15-5-3-7-19(9-15)25-21(27)11-17-13-35(31,32)14-18(17)12-22(28)26-20-8-4-6-16(10-20)24(30)34-2/h3-10,17-18H,11-14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyDKHFZOGMFALONR-UHFFFAOYSA-N
MW502.55 g/mol
LogP2.28
Rot. Bonds8

About methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate

methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate (PubChem CID 21179067) has the molecular formula C24H26N2O8S and a molecular weight of 502.55 g/mol. Its IUPAC name is methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate
PubChem CID21179067
Molecular FormulaC24H26N2O8S
Molecular Weight502.55 g/mol
Exact Mass502.14
IUPAC Namemethyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C24H26N2O8S/c1-33-23(29)15-5-3-7-19(9-15)25-21(27)11-17-13-35(31,32)14-18(17)12-22(28)26-20-8-4-6-16(10-20)24(30)34-2/h3-10,17-18H,11-14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyDKHFZOGMFALONR-UHFFFAOYSA-N
XLogP2.28
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[(2-cyclobutylacetyl)amino]benzoate
CID 103706367
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
CID 108955494
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209
methyl 3-[[2-(prop-2-ynylamino)acetyl]amino]benzoate
CID 71627760
methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate
CID 1133399
methyl 3-[[2-(cyclobutanecarbonylamino)acetyl]amino]benzoate
CID 112999895
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020
methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate
CID 61254044
methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate
CID 64679224
N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110861049

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate (CID 21179067) is methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc2cccc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate?
The InChIKey is DKHFZOGMFALONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O8S/c1-33-23(29)15-5-3-7-19(9-15)25-21(27)11-17-13-35(31,32)14-18(17)12-22(28)26-20-8-4-6-16(10-20)24(30)34-2/h3-10,17-18H,11-14H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate?
methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate has a molecular weight of 502.55 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 21179067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).