ethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate

C18H17NO5S — CID 134830822

IUPACethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(C#CCOC(C)=O)c(NC(C)=O)ccc2s1
InChIInChI=1S/C18H17NO5S/c1-4-23-18(22)17-10-14-13(6-5-9-24-12(3)21)15(19-11(2)20)7-8-16(14)25-17/h7-8,10H,4,9H2,1-3H3,(H,19,20)
InChIKeyDDPWQYDGALIBMI-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.95
Rot. Bonds4

About ethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate

ethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate (PubChem CID 134830822) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is ethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate
PubChem CID134830822
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Nameethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(C#CCOC(C)=O)c(NC(C)=O)ccc2s1
InChIInChI=1S/C18H17NO5S/c1-4-23-18(22)17-10-14-13(6-5-9-24-12(3)21)15(19-11(2)20)7-8-16(14)25-17/h7-8,10H,4,9H2,1-3H3,(H,19,20)
InChIKeyDDPWQYDGALIBMI-UHFFFAOYSA-N
XLogP2.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate (CID 134830822) is ethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2c(C#CCOC(C)=O)c(NC(C)=O)ccc2s1.
What is the InChIKey of ethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate?
The InChIKey is DDPWQYDGALIBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-4-23-18(22)17-10-14-13(6-5-9-24-12(3)21)15(19-11(2)20)7-8-16(14)25-17/h7-8,10H,4,9H2,1-3H3,(H,19,20).
What are the key properties of ethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate?
ethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetamido-4-(3-acetyloxyprop-1-ynyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 134830822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).