ethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate

C23H20N2O4S — CID 5336330

IUPACethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1cccnc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1
InChIInChI=1S/C23H20N2O4S/c1-3-29-23(28)19(12-16-8-7-11-24-14-16)21(27)20-13-18(15(2)26)22(30-20)25-17-9-5-4-6-10-17/h4-14,25H,3H2,1-2H3/b19-12-
InChIKeyMSNVTPVXNQSCLH-UNOMPAQXSA-N
MW420.49 g/mol
LogP4.92
Rot. Bonds8

About ethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate

ethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate (PubChem CID 5336330) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate
PubChem CID5336330
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Nameethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1cccnc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1
InChIInChI=1S/C23H20N2O4S/c1-3-29-23(28)19(12-16-8-7-11-24-14-16)21(27)20-13-18(15(2)26)22(30-20)25-17-9-5-4-6-10-17/h4-14,25H,3H2,1-2H3/b19-12-
InChIKeyMSNVTPVXNQSCLH-UNOMPAQXSA-N
XLogP4.92
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate (CID 5336330) is ethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate is CCOC(=O)/C(=C\c1cccnc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1.
What is the InChIKey of ethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate?
The InChIKey is MSNVTPVXNQSCLH-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-3-29-23(28)19(12-16-8-7-11-24-14-16)21(27)20-13-18(15(2)26)22(30-20)25-17-9-5-4-6-10-17/h4-14,25H,3H2,1-2H3/b19-12-.
What are the key properties of ethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate?
ethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate has a molecular weight of 420.49 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(4-acetyl-5-anilinothiophene-2-carbonyl)-3-pyridin-3-ylprop-2-enoate is sourced from PubChem (CID 5336330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).