methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate

C15H14FNO3S — CID 56783089

IUPACmethyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1CNC(=O)C1CC1
InChIInChI=1S/C15H14FNO3S/c1-20-15(19)13-9(7-17-14(18)8-5-6-8)12-10(16)3-2-4-11(12)21-13/h2-4,8H,5-7H2,1H3,(H,17,18)
InChIKeyNJTPGFLOQMXVGJ-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.85
Rot. Bonds4

About methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate

methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 56783089) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID56783089
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Namemethyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1CNC(=O)C1CC1
InChIInChI=1S/C15H14FNO3S/c1-20-15(19)13-9(7-17-14(18)8-5-6-8)12-10(16)3-2-4-11(12)21-13/h2-4,8H,5-7H2,1H3,(H,17,18)
InChIKeyNJTPGFLOQMXVGJ-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 56783089) is methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(F)c2c1CNC(=O)C1CC1.
What is the InChIKey of methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is NJTPGFLOQMXVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3S/c1-20-15(19)13-9(7-17-14(18)8-5-6-8)12-10(16)3-2-4-11(12)21-13/h2-4,8H,5-7H2,1H3,(H,17,18).
What are the key properties of methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 56783089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).