dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate

C17H18N2O7S — CID 6234837

IUPACdimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C17H18N2O7S/c1-4-26-14(21)6-5-13(20)19-17(27)18-12-8-10(15(22)24-2)7-11(9-12)16(23)25-3/h5-9H,4H2,1-3H3,(H2,18,19,20,27)/b6-5+
InChIKeyVCBLRBJWWHFKJN-AATRIKPKSA-N
MW394.41 g/mol
LogP1.19
Rot. Bonds6

About dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate

dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate (PubChem CID 6234837) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate
PubChem CID6234837
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Namedimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C17H18N2O7S/c1-4-26-14(21)6-5-13(20)19-17(27)18-12-8-10(15(22)24-2)7-11(9-12)16(23)25-3/h5-9H,4H2,1-3H3,(H2,18,19,20,27)/b6-5+
InChIKeyVCBLRBJWWHFKJN-AATRIKPKSA-N
XLogP1.19
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3502192
dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate
CID 70595910
ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17187709
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4939903
ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928794
ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17196511
ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate
CID 6234621
ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 26163163
ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17123685
ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928000
dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 3951324

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate (CID 6234837) is dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate is CCOC(=O)/C=C/C(=O)NC(=S)Nc1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate?
The InChIKey is VCBLRBJWWHFKJN-AATRIKPKSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-4-26-14(21)6-5-13(20)19-17(27)18-12-8-10(15(22)24-2)7-11(9-12)16(23)25-3/h5-9H,4H2,1-3H3,(H2,18,19,20,27)/b6-5+.
What are the key properties of dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate has a molecular weight of 394.41 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 6234837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).