[5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone

C27H23N3O4S — CID 131973635

IUPAC[5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone
SMILESCOc1ccc(C(=O)c2ncc(-c3ccc(CO)c(CO)c3)[nH]2)nc1-c1csc2c(C)cccc12
InChIInChI=1S/C27H23N3O4S/c1-15-4-3-5-19-20(14-35-26(15)19)24-23(34-2)9-8-21(29-24)25(33)27-28-11-22(30-27)16-6-7-17(12-31)18(10-16)13-32/h3-11,14,31-32H,12-13H2,1-2H3,(H,28,30)
InChIKeyDZKRWNOQSJLNNV-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.89
Rot. Bonds7

About [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone

[5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone (PubChem CID 131973635) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone
PubChem CID131973635
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC Name[5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone
SMILESCOc1ccc(C(=O)c2ncc(-c3ccc(CO)c(CO)c3)[nH]2)nc1-c1csc2c(C)cccc12
InChIInChI=1S/C27H23N3O4S/c1-15-4-3-5-19-20(14-35-26(15)19)24-23(34-2)9-8-21(29-24)25(33)27-28-11-22(30-27)16-6-7-17(12-31)18(10-16)13-32/h3-11,14,31-32H,12-13H2,1-2H3,(H,28,30)
InChIKeyDZKRWNOQSJLNNV-UHFFFAOYSA-N
XLogP4.89
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone?
The IUPAC name of [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone (CID 131973635) is [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone?
The canonical SMILES for [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone is COc1ccc(C(=O)c2ncc(-c3ccc(CO)c(CO)c3)[nH]2)nc1-c1csc2c(C)cccc12.
What is the InChIKey of [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone?
The InChIKey is DZKRWNOQSJLNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-15-4-3-5-19-20(14-35-26(15)19)24-23(34-2)9-8-21(29-24)25(33)27-28-11-22(30-27)16-6-7-17(12-31)18(10-16)13-32/h3-11,14,31-32H,12-13H2,1-2H3,(H,28,30).
What are the key properties of [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone?
[5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone has a molecular weight of 485.57 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 131973635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).