2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid

C21H24N4O3S2 — CID 19963106

IUPAC2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid
SMILESCc1c(SCCN2CCOCC2)ccnc1CSc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C21H24N4O3S2/c1-14-18(22-5-4-19(14)29-11-8-25-6-9-28-10-7-25)13-30-21-23-16-3-2-15(20(26)27)12-17(16)24-21/h2-5,12H,6-11,13H2,1H3,(H,23,24)(H,26,27)
InChIKeySYECWMXTDPGRSG-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.68
Rot. Bonds8

About 2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid

2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 19963106) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID19963106
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid
SMILESCc1c(SCCN2CCOCC2)ccnc1CSc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C21H24N4O3S2/c1-14-18(22-5-4-19(14)29-11-8-25-6-9-28-10-7-25)13-30-21-23-16-3-2-15(20(26)27)12-17(16)24-21/h2-5,12H,6-11,13H2,1H3,(H,23,24)(H,26,27)
InChIKeySYECWMXTDPGRSG-UHFFFAOYSA-N
XLogP3.68
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid (CID 19963106) is 2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid is Cc1c(SCCN2CCOCC2)ccnc1CSc1nc2ccc(C(=O)O)cc2[nH]1.
What is the InChIKey of 2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is SYECWMXTDPGRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-14-18(22-5-4-19(14)29-11-8-25-6-9-28-10-7-25)13-30-21-23-16-3-2-15(20(26)27)12-17(16)24-21/h2-5,12H,6-11,13H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid?
2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 444.58 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 19963106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).