6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C22H20ClN3O2S — CID 90224793

IUPAC6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CC4C=C(c5ccsc5Cl)CC4C3)cnc2N1
InChIInChI=1S/C22H20ClN3O2S/c23-21-18(5-6-29-21)15-8-16-11-26(12-17(16)9-15)20(28)4-1-13-7-14-2-3-19(27)25-22(14)24-10-13/h1,4-8,10,16-17H,2-3,9,11-12H2,(H,24,25,27)/b4-1+
InChIKeyOKWVFYPHDXLXBN-DAFODLJHSA-N
MW425.94 g/mol
LogP4.26
Rot. Bonds3

About 6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 90224793) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID90224793
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CC4C=C(c5ccsc5Cl)CC4C3)cnc2N1
InChIInChI=1S/C22H20ClN3O2S/c23-21-18(5-6-29-21)15-8-16-11-26(12-17(16)9-15)20(28)4-1-13-7-14-2-3-19(27)25-22(14)24-10-13/h1,4-8,10,16-17H,2-3,9,11-12H2,(H,24,25,27)/b4-1+
InChIKeyOKWVFYPHDXLXBN-DAFODLJHSA-N
XLogP4.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 90224793) is 6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(/C=C/C(=O)N3CC4C=C(c5ccsc5Cl)CC4C3)cnc2N1.
What is the InChIKey of 6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is OKWVFYPHDXLXBN-DAFODLJHSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c23-21-18(5-6-29-21)15-8-16-11-26(12-17(16)9-15)20(28)4-1-13-7-14-2-3-19(27)25-22(14)24-10-13/h1,4-8,10,16-17H,2-3,9,11-12H2,(H,24,25,27)/b4-1+.
What are the key properties of 6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 425.94 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[5-(2-chlorothiophen-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 90224793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).