ethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

C31H33N3O7S — CID 98063118

IUPACethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C31H33N3O7S/c1-5-40-24-14-12-22(13-15-24)32-29(36)27-18-28(35)34(19-20-7-16-25(38-3)26(17-20)39-4)31(42-27)33-23-10-8-21(9-11-23)30(37)41-6-2/h7-17,27H,5-6,18-19H2,1-4H3,(H,32,36)/b33-31-/t27-/m1/s1
InChIKeyCOQMSMNEFKXEOR-IMEPGBNMSA-N
MW591.69 g/mol
LogP5.44
Rot. Bonds11

About ethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

ethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 98063118) has the molecular formula C31H33N3O7S and a molecular weight of 591.69 g/mol. Its IUPAC name is ethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
PubChem CID98063118
Molecular FormulaC31H33N3O7S
Molecular Weight591.69 g/mol
Exact Mass591.20
IUPAC Nameethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C31H33N3O7S/c1-5-40-24-14-12-22(13-15-24)32-29(36)27-18-28(35)34(19-20-7-16-25(38-3)26(17-20)39-4)31(42-27)33-23-10-8-21(9-11-23)30(37)41-6-2/h7-17,27H,5-6,18-19H2,1-4H3,(H,32,36)/b33-31-/t27-/m1/s1
InChIKeyCOQMSMNEFKXEOR-IMEPGBNMSA-N
XLogP5.44
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98060607
ethyl 4-[[6-[(4-bromophenyl)carbamoyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4588527
ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4097952
ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435804
3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3603814
ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3955921
ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98062630
ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3478988
methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4232702
3-benzyl-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4275024
4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98074666
ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039370

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (CID 98063118) is ethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The InChIKey is COQMSMNEFKXEOR-IMEPGBNMSA-N. The full InChI is InChI=1S/C31H33N3O7S/c1-5-40-24-14-12-22(13-15-24)32-29(36)27-18-28(35)34(19-20-7-16-25(38-3)26(17-20)39-4)31(42-27)33-23-10-8-21(9-11-23)30(37)41-6-2/h7-17,27H,5-6,18-19H2,1-4H3,(H,32,36)/b33-31-/t27-/m1/s1.
What are the key properties of ethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
ethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 591.69 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 98063118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).