methyl 5-phenyl-1-benzothiophene-2-carboxylate

C16H12O2S — CID 19007392

IUPACmethyl 5-phenyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(-c3ccccc3)ccc2s1
InChIInChI=1S/C16H12O2S/c1-18-16(17)15-10-13-9-12(7-8-14(13)19-15)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyJRILUECPTIKSKD-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.35
Rot. Bonds2

About methyl 5-phenyl-1-benzothiophene-2-carboxylate

methyl 5-phenyl-1-benzothiophene-2-carboxylate (PubChem CID 19007392) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 5-phenyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenyl-1-benzothiophene-2-carboxylate
PubChem CID19007392
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Namemethyl 5-phenyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(-c3ccccc3)ccc2s1
InChIInChI=1S/C16H12O2S/c1-18-16(17)15-10-13-9-12(7-8-14(13)19-15)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyJRILUECPTIKSKD-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methane;methyl 5-(3-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate
CID 143138140
(2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid
CID 131261754
methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate
CID 118424924
ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate
CID 145106584
5-pyridin-3-yl-1-benzothiophene-2-carboxylic acid
CID 59335660
methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
CID 90141281
methyl 2-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 151400269
methyl 5,6-difluoro-1-benzothiophene-2-carboxylate
CID 165347141
methyl 5-[(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 92648749
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate
CID 118424914

Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-phenyl-1-benzothiophene-2-carboxylate (CID 19007392) is methyl 5-phenyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-phenyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-phenyl-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(-c3ccccc3)ccc2s1.
What is the InChIKey of methyl 5-phenyl-1-benzothiophene-2-carboxylate?
The InChIKey is JRILUECPTIKSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c1-18-16(17)15-10-13-9-12(7-8-14(13)19-15)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of methyl 5-phenyl-1-benzothiophene-2-carboxylate?
methyl 5-phenyl-1-benzothiophene-2-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19007392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).