ethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate

C20H17NO3S — CID 53259209

IUPACethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate
SMILESCCOC(=O)C1=C2C(=NC1=O)c1cccc3c(SC(C)C)ccc2c13
InChIInChI=1S/C20H17NO3S/c1-4-24-20(23)17-16-12-8-9-14(25-10(2)3)11-6-5-7-13(15(11)12)18(16)21-19(17)22/h5-10H,4H2,1-3H3
InChIKeyVSGCPWMJKYOMGV-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.00
Rot. Bonds4

About ethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate

ethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate (PubChem CID 53259209) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate
PubChem CID53259209
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Nameethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate
SMILESCCOC(=O)C1=C2C(=NC1=O)c1cccc3c(SC(C)C)ccc2c13
InChIInChI=1S/C20H17NO3S/c1-4-24-20(23)17-16-12-8-9-14(25-10(2)3)11-6-5-7-13(15(11)12)18(16)21-19(17)22/h5-10H,4H2,1-3H3
InChIKeyVSGCPWMJKYOMGV-UHFFFAOYSA-N
XLogP4.00
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate?
The IUPAC name of ethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate (CID 53259209) is ethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate.
What is the SMILES notation for ethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate?
The canonical SMILES for ethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate is CCOC(=O)C1=C2C(=NC1=O)c1cccc3c(SC(C)C)ccc2c13.
What is the InChIKey of ethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate?
The InChIKey is VSGCPWMJKYOMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-4-24-20(23)17-16-12-8-9-14(25-10(2)3)11-6-5-7-13(15(11)12)18(16)21-19(17)22/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate?
ethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate is sourced from PubChem (CID 53259209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).