methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate

C17H15NO3S — CID 67185811

IUPACmethyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cccc3c(C)c(CO)sc23)c1
InChIInChI=1S/C17H15NO3S/c1-10-12-4-3-5-13(16(12)22-15(10)9-19)14-8-11(6-7-18-14)17(20)21-2/h3-8,19H,9H2,1-2H3
InChIKeyDQQSEOOBLALLJW-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.55
Rot. Bonds3

About methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate

methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate (PubChem CID 67185811) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate
PubChem CID67185811
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Namemethyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cccc3c(C)c(CO)sc23)c1
InChIInChI=1S/C17H15NO3S/c1-10-12-4-3-5-13(16(12)22-15(10)9-19)14-8-11(6-7-18-14)17(20)21-2/h3-8,19H,9H2,1-2H3
InChIKeyDQQSEOOBLALLJW-UHFFFAOYSA-N
XLogP3.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate
CID 68550758
methyl 2-anthracen-9-ylpyridine-4-carboxylate
CID 170699515
methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate
CID 134636687
methyl 3-[2-(hydroxymethyl)-4-pyridinyl]benzoate
CID 69489732
N-ethyl-2-[2-(hydroxymethyl)phenyl]pyridine-4-carboxamide
CID 74230439
methyl 2-(4-ethylphenyl)pyridine-4-carboxylate
CID 172552381
methyl 2-[(1R)-1,2-dihydroxyethyl]pyridine-4-carboxylate
CID 162911096
methyl 3-methyl-4-pyridin-2-ylbenzoate
CID 24829012
methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate
CID 11164163
methyl 2-[(3-methylbenzoyl)amino]pyridine-4-carboxylate
CID 171703679
methyl 2-(4,6-dichloropyrimidin-2-yl)pyridine-4-carboxylate
CID 131839676
methyl 3-[(4-methylpyridine-2-carbonyl)amino]benzoate
CID 110861657

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate (CID 67185811) is methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cccc3c(C)c(CO)sc23)c1.
What is the InChIKey of methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate?
The InChIKey is DQQSEOOBLALLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-10-12-4-3-5-13(16(12)22-15(10)9-19)14-8-11(6-7-18-14)17(20)21-2/h3-8,19H,9H2,1-2H3.
What are the key properties of methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate?
methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate is sourced from PubChem (CID 67185811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).