ethyl 4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate

C26H24ClN7O3S — CID 134314509

About ethyl 4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate

ethyl 4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate (PubChem CID 134314509) has the molecular formula C26H24ClN7O3S and a molecular weight of 550.04 g/mol. Its IUPAC name is ethyl 4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate
• PubChem CID: 134314509
• Molecular Formula: C26H24ClN7O3S
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.13
• IUPAC Name: ethyl 4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate
• SMILES: CCOC(=O)c1cc(C2N=C([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)NC2C)cs1
• InChI: InChI=1S/C26H24ClN7O3S/c1-3-37-26(36)22-9-16(12-38-22)24-14(2)29-25(30-24)21-7-5-18-8-15(10-23(35)34(18)21)19-11-17(27)4-6-20(19)33-13-28-31-32-33/h4,6,8-14,21,24H,3,5,7H2,1-2H3,(H,29,30)/t14?,21-,24?/m0/s1
• InChIKey: XZTDPGZYARGXHG-IKOSXXLFSA-N
• XLogP: 4.00
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate?

The IUPAC name of ethyl 4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate (CID 134314509) is ethyl 4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate.

What is the SMILES notation for ethyl 4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate?

The canonical SMILES for ethyl 4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate is CCOC(=O)c1cc(C2N=C([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)NC2C)cs1.

What is the InChIKey of ethyl 4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate?

The InChIKey is XZTDPGZYARGXHG-IKOSXXLFSA-N. The full InChI is InChI=1S/C26H24ClN7O3S/c1-3-37-26(36)22-9-16(12-38-22)24-14(2)29-25(30-24)21-7-5-18-8-15(10-23(35)34(18)21)19-11-17(27)4-6-20(19)33-13-28-31-32-33/h4,6,8-14,21,24H,3,5,7H2,1-2H3,(H,29,30)/t14?,21-,24?/m0/s1.

What are the key properties of ethyl 4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate?

ethyl 4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate has a molecular weight of 550.04 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 134314509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).