3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one

C26H23Cl2N3OS — CID 68648167

IUPAC3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one
SMILESO=C1C(Cc2c(Cl)cc(-c3ccc4sccc4c3)cc2Cl)CCN1C1CCc2nc[nH]c2C1
InChIInChI=1S/C26H23Cl2N3OS/c27-21-11-18(15-1-4-25-16(9-15)6-8-33-25)12-22(28)20(21)10-17-5-7-31(26(17)32)19-2-3-23-24(13-19)30-14-29-23/h1,4,6,8-9,11-12,14,17,19H,2-3,5,7,10,13H2,(H,29,30)
InChIKeyKZGXACDSNPMMPC-UHFFFAOYSA-N
MW496.46 g/mol
LogP6.55
Rot. Bonds4

About 3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one

3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one (PubChem CID 68648167) has the molecular formula C26H23Cl2N3OS and a molecular weight of 496.46 g/mol. Its IUPAC name is 3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one
PubChem CID68648167
Molecular FormulaC26H23Cl2N3OS
Molecular Weight496.46 g/mol
Exact Mass495.09
IUPAC Name3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one
SMILESO=C1C(Cc2c(Cl)cc(-c3ccc4sccc4c3)cc2Cl)CCN1C1CCc2nc[nH]c2C1
InChIInChI=1S/C26H23Cl2N3OS/c27-21-11-18(15-1-4-25-16(9-15)6-8-33-25)12-22(28)20(21)10-17-5-7-31(26(17)32)19-2-3-23-24(13-19)30-14-29-23/h1,4,6,8-9,11-12,14,17,19H,2-3,5,7,10,13H2,(H,29,30)
InChIKeyKZGXACDSNPMMPC-UHFFFAOYSA-N
XLogP6.55
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one?
The IUPAC name of 3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one (CID 68648167) is 3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one?
The canonical SMILES for 3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one is O=C1C(Cc2c(Cl)cc(-c3ccc4sccc4c3)cc2Cl)CCN1C1CCc2nc[nH]c2C1.
What is the InChIKey of 3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one?
The InChIKey is KZGXACDSNPMMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3OS/c27-21-11-18(15-1-4-25-16(9-15)6-8-33-25)12-22(28)20(21)10-17-5-7-31(26(17)32)19-2-3-23-24(13-19)30-14-29-23/h1,4,6,8-9,11-12,14,17,19H,2-3,5,7,10,13H2,(H,29,30).
What are the key properties of 3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one?
3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one has a molecular weight of 496.46 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-benzothiophen-5-yl)-2,6-dichlorophenyl]methyl]-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 68648167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).