propan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate

C19H21NO3S — CID 1223847

IUPACpropan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C19H21NO3S/c1-12(2)23-19(22)13-7-9-14(10-8-13)20-18(21)16-11-24-17-6-4-3-5-15(16)17/h7-12H,3-6H2,1-2H3,(H,20,21)
InChIKeyRSLXVZIIGDWZGS-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.44
Rot. Bonds4

About propan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate

propan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate (PubChem CID 1223847) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is propan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate
PubChem CID1223847
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Namepropan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C19H21NO3S/c1-12(2)23-19(22)13-7-9-14(10-8-13)20-18(21)16-11-24-17-6-4-3-5-15(16)17/h7-12H,3-6H2,1-2H3,(H,20,21)
InChIKeyRSLXVZIIGDWZGS-UHFFFAOYSA-N
XLogP4.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate?
The IUPAC name of propan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate (CID 1223847) is propan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate.
What is the SMILES notation for propan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate?
The canonical SMILES for propan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate is CC(C)OC(=O)c1ccc(NC(=O)c2csc3c2CCCC3)cc1.
What is the InChIKey of propan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate?
The InChIKey is RSLXVZIIGDWZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-12(2)23-19(22)13-7-9-14(10-8-13)20-18(21)16-11-24-17-6-4-3-5-15(16)17/h7-12H,3-6H2,1-2H3,(H,20,21).
What are the key properties of propan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate?
propan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate has a molecular weight of 343.45 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate is sourced from PubChem (CID 1223847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).