ethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate

C13H13NO3S — CID 87796643

IUPACethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(C(N)=O)SC2C=CC=CC=C12
InChIInChI=1S/C13H13NO3S/c1-2-17-13(16)10-8-6-4-3-5-7-9(8)18-11(10)12(14)15/h3-7,9H,2H2,1H3,(H2,14,15)
InChIKeyFDLWSRWVHGSVHC-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.46
Rot. Bonds3

About ethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 87796643) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate
PubChem CID87796643
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Nameethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(C(N)=O)SC2C=CC=CC=C12
InChIInChI=1S/C13H13NO3S/c1-2-17-13(16)10-8-6-4-3-5-7-9(8)18-11(10)12(14)15/h3-7,9H,2H2,1H3,(H2,14,15)
InChIKeyFDLWSRWVHGSVHC-UHFFFAOYSA-N
XLogP1.46
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate (CID 87796643) is ethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)C1=C(C(N)=O)SC2C=CC=CC=C12.
What is the InChIKey of ethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is FDLWSRWVHGSVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-2-17-13(16)10-8-6-4-3-5-7-9(8)18-11(10)12(14)15/h3-7,9H,2H2,1H3,(H2,14,15).
What are the key properties of ethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbamoyl-8aH-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 87796643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).