methyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate

C18H17NO2S2 — CID 68896871

IUPACmethyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1Sc1csc2ccc(N(C)C)cc12
InChIInChI=1S/C18H17NO2S2/c1-19(2)12-8-9-15-14(10-12)17(11-22-15)23-16-7-5-4-6-13(16)18(20)21-3/h4-11H,1-3H3
InChIKeyWOCAYKPVJSTDRA-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.91
Rot. Bonds4

About methyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate

methyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate (PubChem CID 68896871) has the molecular formula C18H17NO2S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is methyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate
PubChem CID68896871
Molecular FormulaC18H17NO2S2
Molecular Weight343.47 g/mol
Exact Mass343.07
IUPAC Namemethyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1Sc1csc2ccc(N(C)C)cc12
InChIInChI=1S/C18H17NO2S2/c1-19(2)12-8-9-15-14(10-12)17(11-22-15)23-16-7-5-4-6-13(16)18(20)21-3/h4-11H,1-3H3
InChIKeyWOCAYKPVJSTDRA-UHFFFAOYSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 2-(2,4-diaminophenyl)sulfanylbenzoate
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methyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate
CID 3316055
methyl 2-(3-formylphenyl)sulfanylbenzoate
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methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate
CID 118368546
methyl 2-[2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]sulfanylbenzoate
CID 58541557
2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid
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di(113C)methyl benzene-1,2-dicarboxylate
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methyl 2-(diethylaminosulfanyl)benzoate
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methyl 3-hydroxy-1-benzothiophene-5-carboxylate
CID 123493767

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate?
The IUPAC name of methyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate (CID 68896871) is methyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate.
What is the SMILES notation for methyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate?
The canonical SMILES for methyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate is COC(=O)c1ccccc1Sc1csc2ccc(N(C)C)cc12.
What is the InChIKey of methyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate?
The InChIKey is WOCAYKPVJSTDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S2/c1-19(2)12-8-9-15-14(10-12)17(11-22-15)23-16-7-5-4-6-13(16)18(20)21-3/h4-11H,1-3H3.
What are the key properties of methyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate?
methyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate has a molecular weight of 343.47 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(dimethylamino)-1-benzothiophen-3-yl]sulfanyl]benzoate is sourced from PubChem (CID 68896871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).