methyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate

C18H16N2O6S — CID 6218006

IUPACmethyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1
InChIInChI=1S/C18H16N2O6S/c1-25-18(24)12-5-2-11(3-6-12)4-7-15(22)26-10-14(21)20-17-13(16(19)23)8-9-27-17/h2-9H,10H2,1H3,(H2,19,23)(H,20,21)/b7-4+
InChIKeyPQKULVKYYCPQNK-QPJJXVBHSA-N
MW388.40 g/mol
LogP1.83
Rot. Bonds7

About methyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 6218006) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is methyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID6218006
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Namemethyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1
InChIInChI=1S/C18H16N2O6S/c1-25-18(24)12-5-2-11(3-6-12)4-7-15(22)26-10-14(21)20-17-13(16(19)23)8-9-27-17/h2-9H,10H2,1H3,(H2,19,23)(H,20,21)/b7-4+
InChIKeyPQKULVKYYCPQNK-QPJJXVBHSA-N
XLogP1.83
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate (CID 6218006) is methyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1.
What is the InChIKey of methyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is PQKULVKYYCPQNK-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-25-18(24)12-5-2-11(3-6-12)4-7-15(22)26-10-14(21)20-17-13(16(19)23)8-9-27-17/h2-9H,10H2,1H3,(H2,19,23)(H,20,21)/b7-4+.
What are the key properties of methyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 388.40 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 6218006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).