2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one

C28H23N3O4S — CID 162670378

IUPAC2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one
SMILESCN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6[nH]5)cc4)oc23)CC1
InChIInChI=1S/C28H23N3O4S/c1-31-12-10-17(11-13-31)25-21(32)14-22(33)26-23(34)15-24(35-27(25)26)16-6-8-18(9-7-16)36-28-29-19-4-2-3-5-20(19)30-28/h2-10,14-15,32-33H,11-13H2,1H3,(H,29,30)
InChIKeyNBOBLXOZHBALAX-UHFFFAOYSA-N
MW497.58 g/mol
LogP5.62
Rot. Bonds4

About 2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one

2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one (PubChem CID 162670378) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one
PubChem CID162670378
Molecular FormulaC28H23N3O4S
Molecular Weight497.58 g/mol
Exact Mass497.14
IUPAC Name2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one
SMILESCN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6[nH]5)cc4)oc23)CC1
InChIInChI=1S/C28H23N3O4S/c1-31-12-10-17(11-13-31)25-21(32)14-22(33)26-23(34)15-24(35-27(25)26)16-6-8-18(9-7-16)36-28-29-19-4-2-3-5-20(19)30-28/h2-10,14-15,32-33H,11-13H2,1H3,(H,29,30)
InChIKeyNBOBLXOZHBALAX-UHFFFAOYSA-N
XLogP5.62
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one?
The IUPAC name of 2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one (CID 162670378) is 2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one is CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6[nH]5)cc4)oc23)CC1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one?
The InChIKey is NBOBLXOZHBALAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-31-12-10-17(11-13-31)25-21(32)14-22(33)26-23(34)15-24(35-27(25)26)16-6-8-18(9-7-16)36-28-29-19-4-2-3-5-20(19)30-28/h2-10,14-15,32-33H,11-13H2,1H3,(H,29,30).
What are the key properties of 2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one?
2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one has a molecular weight of 497.58 g/mol, XLogP of 5.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one is sourced from PubChem (CID 162670378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).