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

C29H25N3O5S — CID 162663288

IUPAC5,7-dihydroxy-2-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one
SMILESCOc1ccc2nc(Sc3ccc(-c4cc(=O)c5c(O)cc(O)c(C6=CCN(C)CC6)c5o4)cc3)[nH]c2c1
InChIInChI=1S/C29H25N3O5S/c1-32-11-9-17(10-12-32)26-22(33)14-23(34)27-24(35)15-25(37-28(26)27)16-3-6-19(7-4-16)38-29-30-20-8-5-18(36-2)13-21(20)31-29/h3-9,13-15,33-34H,10-12H2,1-2H3,(H,30,31)
InChIKeyWUYKCMMTVAHOFN-UHFFFAOYSA-N
MW527.60 g/mol
LogP5.63
Rot. Bonds5

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

5,7-dihydroxy-2-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one (PubChem CID 162663288) has the molecular formula C29H25N3O5S and a molecular weight of 527.60 g/mol. Its IUPAC name is 5,7-dihydroxy-2-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one
PubChem CID162663288
Molecular FormulaC29H25N3O5S
Molecular Weight527.60 g/mol
Exact Mass527.15
IUPAC Name5,7-dihydroxy-2-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one
SMILESCOc1ccc2nc(Sc3ccc(-c4cc(=O)c5c(O)cc(O)c(C6=CCN(C)CC6)c5o4)cc3)[nH]c2c1
InChIInChI=1S/C29H25N3O5S/c1-32-11-9-17(10-12-32)26-22(33)14-23(34)27-24(35)15-25(37-28(26)27)16-3-6-19(7-4-16)38-29-30-20-8-5-18(36-2)13-21(20)31-29/h3-9,13-15,33-34H,10-12H2,1-2H3,(H,30,31)
InChIKeyWUYKCMMTVAHOFN-UHFFFAOYSA-N
XLogP5.63
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one (CID 162663288) is 5,7-dihydroxy-2-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one is COc1ccc2nc(Sc3ccc(-c4cc(=O)c5c(O)cc(O)c(C6=CCN(C)CC6)c5o4)cc3)[nH]c2c1.
What is the InChIKey of 5,7-dihydroxy-2-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one?
The InChIKey is WUYKCMMTVAHOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5S/c1-32-11-9-17(10-12-32)26-22(33)14-23(34)27-24(35)15-25(37-28(26)27)16-3-6-19(7-4-16)38-29-30-20-8-5-18(36-2)13-21(20)31-29/h3-9,13-15,33-34H,10-12H2,1-2H3,(H,30,31).
What are the key properties of 5,7-dihydroxy-2-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one?
5,7-dihydroxy-2-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one has a molecular weight of 527.60 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one is sourced from PubChem (CID 162663288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).