methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate

C15H16N2O3S — CID 61258667

IUPACmethyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)CNC1CC1
InChIInChI=1S/C15H16N2O3S/c1-20-15(19)14-13(10-4-2-3-5-11(10)21-14)17-12(18)8-16-9-6-7-9/h2-5,9,16H,6-8H2,1H3,(H,17,18)
InChIKeyOCGLANATSORVTC-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.38
Rot. Bonds5

About methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 61258667) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID61258667
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)CNC1CC1
InChIInChI=1S/C15H16N2O3S/c1-20-15(19)14-13(10-4-2-3-5-11(10)21-14)17-12(18)8-16-9-6-7-9/h2-5,9,16H,6-8H2,1H3,(H,17,18)
InChIKeyOCGLANATSORVTC-UHFFFAOYSA-N
XLogP2.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate (CID 61258667) is methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)CNC1CC1.
What is the InChIKey of methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is OCGLANATSORVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-20-15(19)14-13(10-4-2-3-5-11(10)21-14)17-12(18)8-16-9-6-7-9/h2-5,9,16H,6-8H2,1H3,(H,17,18).
What are the key properties of methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 61258667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).