dimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate

C13H9NO5S — CID 10541580

IUPACdimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate
SMILESCOC(=O)c1ccc2sc(C(=O)OC)c(N=C=O)c2c1
InChIInChI=1S/C13H9NO5S/c1-18-12(16)7-3-4-9-8(5-7)10(14-6-15)11(20-9)13(17)19-2/h3-5H,1-2H3
InChIKeySCAFCDDEMQZTSR-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.44
Rot. Bonds3

About dimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate

dimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate (PubChem CID 10541580) has the molecular formula C13H9NO5S and a molecular weight of 291.28 g/mol. Its IUPAC name is dimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate
PubChem CID10541580
Molecular FormulaC13H9NO5S
Molecular Weight291.28 g/mol
Exact Mass291.02
IUPAC Namedimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate
SMILESCOC(=O)c1ccc2sc(C(=O)OC)c(N=C=O)c2c1
InChIInChI=1S/C13H9NO5S/c1-18-12(16)7-3-4-9-8(5-7)10(14-6-15)11(20-9)13(17)19-2/h3-5H,1-2H3
InChIKeySCAFCDDEMQZTSR-UHFFFAOYSA-N
XLogP2.44
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 4-bromo-3-isocyanatobenzoate
CID 169352096
methyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate
CID 10588651
methyl 3-isocyanatobenzoate
CID 2733366
methyl 3-amino-1,2-benzothiazole-5-carboxylate
CID 84675998
methyl 3-hydroxy-1-benzothiophene-5-carboxylate
CID 123493767
dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate
CID 90457180
methyl 5-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-2-carboxylate
CID 15131063
methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 58918006
methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 46380784
methyl 3-(diethylamino)-4-isocyanatobenzoate
CID 169352498
methyl 3-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 19225608
methyl 3-acetyloxy-1-benzothiophene-2-carboxylate
CID 90142342

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate?
The IUPAC name of dimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate (CID 10541580) is dimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate is COC(=O)c1ccc2sc(C(=O)OC)c(N=C=O)c2c1.
What is the InChIKey of dimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate?
The InChIKey is SCAFCDDEMQZTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5S/c1-18-12(16)7-3-4-9-8(5-7)10(14-6-15)11(20-9)13(17)19-2/h3-5H,1-2H3.
What are the key properties of dimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate?
dimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate has a molecular weight of 291.28 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate is sourced from PubChem (CID 10541580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).