methyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate

C26H23ClN6O3S — CID 123845640

IUPACmethyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(-c2ccc(C3CCc4cc(-c5cc(Cl)ccc5N5C=NNN5)cc(=O)n43)[nH]2)s1
InChIInChI=1S/C26H23ClN6O3S/c1-36-26(35)13-18-4-9-24(37-18)21-6-5-20(29-21)23-8-3-17-10-15(11-25(34)33(17)23)19-12-16(27)2-7-22(19)32-14-28-30-31-32/h2,4-7,9-12,14,23,29-31H,3,8,13H2,1H3
InChIKeyKPAWAEHTWSGWCT-UHFFFAOYSA-N
MW535.03 g/mol
LogP4.25
Rot. Bonds6

About methyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate

methyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate (PubChem CID 123845640) has the molecular formula C26H23ClN6O3S and a molecular weight of 535.03 g/mol. Its IUPAC name is methyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate
PubChem CID123845640
Molecular FormulaC26H23ClN6O3S
Molecular Weight535.03 g/mol
Exact Mass534.12
IUPAC Namemethyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(-c2ccc(C3CCc4cc(-c5cc(Cl)ccc5N5C=NNN5)cc(=O)n43)[nH]2)s1
InChIInChI=1S/C26H23ClN6O3S/c1-36-26(35)13-18-4-9-24(37-18)21-6-5-20(29-21)23-8-3-17-10-15(11-25(34)33(17)23)19-12-16(27)2-7-22(19)32-14-28-30-31-32/h2,4-7,9-12,14,23,29-31H,3,8,13H2,1H3
InChIKeyKPAWAEHTWSGWCT-UHFFFAOYSA-N
XLogP4.25
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.03
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate (CID 123845640) is methyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(-c2ccc(C3CCc4cc(-c5cc(Cl)ccc5N5C=NNN5)cc(=O)n43)[nH]2)s1.
What is the InChIKey of methyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate?
The InChIKey is KPAWAEHTWSGWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O3S/c1-36-26(35)13-18-4-9-24(37-18)21-6-5-20(29-21)23-8-3-17-10-15(11-25(34)33(17)23)19-12-16(27)2-7-22(19)32-14-28-30-31-32/h2,4-7,9-12,14,23,29-31H,3,8,13H2,1H3.
What are the key properties of methyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate?
methyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate has a molecular weight of 535.03 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[5-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-2-yl]thiophen-2-yl]acetate is sourced from PubChem (CID 123845640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).