6-[(E)-3-[5-(4-methylthiophen-2-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

C23H23N3O2S — CID 71262119

IUPAC6-[(E)-3-[5-(4-methylthiophen-2-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
SMILESCc1csc(C2=CC3CN(C(=O)/C=C/c4cnc5c(c4)CCC(=O)N5)CC3C2)c1
InChIInChI=1S/C23H23N3O2S/c1-14-6-20(29-13-14)17-8-18-11-26(12-19(18)9-17)22(28)5-2-15-7-16-3-4-21(27)25-23(16)24-10-15/h2,5-8,10,13,18-19H,3-4,9,11-12H2,1H3,(H,24,25,27)/b5-2+
InChIKeyZWNANOGHPZFMMK-GORDUTHDSA-N
MW405.52 g/mol
LogP3.91
Rot. Bonds3

About 6-[(E)-3-[5-(4-methylthiophen-2-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-(4-methylthiophen-2-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 71262119) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 6-[(E)-3-[5-(4-methylthiophen-2-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-(4-methylthiophen-2-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 CID71262119
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name6-[(E)-3-[5-(4-methylthiophen-2-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
SMILESCc1csc(C2=CC3CN(C(=O)/C=C/c4cnc5c(c4)CCC(=O)N5)CC3C2)c1
InChIInChI=1S/C23H23N3O2S/c1-14-6-20(29-13-14)17-8-18-11-26(12-19(18)9-17)22(28)5-2-15-7-16-3-4-21(27)25-23(16)24-10-15/h2,5-8,10,13,18-19H,3-4,9,11-12H2,1H3,(H,24,25,27)/b5-2+
InChIKeyZWNANOGHPZFMMK-GORDUTHDSA-N
XLogP3.91
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[5-(4-methylthiophen-2-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-(4-methylthiophen-2-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 71262119) is 6-[(E)-3-[5-(4-methylthiophen-2-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-(4-methylthiophen-2-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-(4-methylthiophen-2-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 Cc1csc(C2=CC3CN(C(=O)/C=C/c4cnc5c(c4)CCC(=O)N5)CC3C2)c1.
What is the InChIKey of 6-[(E)-3-[5-(4-methylthiophen-2-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 ZWNANOGHPZFMMK-GORDUTHDSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-14-6-20(29-13-14)17-8-18-11-26(12-19(18)9-17)22(28)5-2-15-7-16-3-4-21(27)25-23(16)24-10-15/h2,5-8,10,13,18-19H,3-4,9,11-12H2,1H3,(H,24,25,27)/b5-2+.
What are the key properties of 6-[(E)-3-[5-(4-methylthiophen-2-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-(4-methylthiophen-2-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 405.52 g/mol, XLogP of 3.91, 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-(4-methylthiophen-2-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 71262119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).