ethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate

C22H25NO3S — CID 172837122

IUPACethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)SCCCC3)cc1CC
InChIInChI=1S/C22H25NO3S/c1-3-15-13-18(10-11-19(15)22(25)26-4-2)23-21(24)17-9-8-16-7-5-6-12-27-20(16)14-17/h8-11,13-14H,3-7,12H2,1-2H3,(H,23,24)
InChIKeyWHJHXUHHEJULNT-UHFFFAOYSA-N
MW383.51 g/mol
LogP5.11
Rot. Bonds5

About ethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate

ethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate (PubChem CID 172837122) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is ethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate
PubChem CID172837122
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Nameethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)SCCCC3)cc1CC
InChIInChI=1S/C22H25NO3S/c1-3-15-13-18(10-11-19(15)22(25)26-4-2)23-21(24)17-9-8-16-7-5-6-12-27-20(16)14-17/h8-11,13-14H,3-7,12H2,1-2H3,(H,23,24)
InChIKeyWHJHXUHHEJULNT-UHFFFAOYSA-N
XLogP5.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate?
The IUPAC name of ethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate (CID 172837122) is ethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate.
What is the SMILES notation for ethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate?
The canonical SMILES for ethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)SCCCC3)cc1CC.
What is the InChIKey of ethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate?
The InChIKey is WHJHXUHHEJULNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-3-15-13-18(10-11-19(15)22(25)26-4-2)23-21(24)17-9-8-16-7-5-6-12-27-20(16)14-17/h8-11,13-14H,3-7,12H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate?
ethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate has a molecular weight of 383.51 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate is sourced from PubChem (CID 172837122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).