[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate

C24H22N2O4S2 — CID 43029158

IUPAC[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
SMILESCC1CCN(C(=O)COC(=O)c2ccc(NC(=O)c3cccs3)cc2)c2ccccc2S1
InChIInChI=1S/C24H22N2O4S2/c1-16-12-13-26(19-5-2-3-6-20(19)32-16)22(27)15-30-24(29)17-8-10-18(11-9-17)25-23(28)21-7-4-14-31-21/h2-11,14,16H,12-13,15H2,1H3,(H,25,28)
InChIKeyMDAYATDXIPFYSH-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.07
Rot. Bonds5

About [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate (PubChem CID 43029158) has the molecular formula C24H22N2O4S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
PubChem CID43029158
Molecular FormulaC24H22N2O4S2
Molecular Weight466.58 g/mol
Exact Mass466.10
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
SMILESCC1CCN(C(=O)COC(=O)c2ccc(NC(=O)c3cccs3)cc2)c2ccccc2S1
InChIInChI=1S/C24H22N2O4S2/c1-16-12-13-26(19-5-2-3-6-20(19)32-16)22(27)15-30-24(29)17-8-10-18(11-9-17)25-23(28)21-7-4-14-31-21/h2-11,14,16H,12-13,15H2,1H3,(H,25,28)
InChIKeyMDAYATDXIPFYSH-UHFFFAOYSA-N
XLogP5.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate with MolForge

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Related Compounds

[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 8821003
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate
CID 16531091
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873397
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483416
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483415
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012141
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 18130717
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methylbenzoate
CID 16522799
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 47007517
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927316

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate (CID 43029158) is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate is CC1CCN(C(=O)COC(=O)c2ccc(NC(=O)c3cccs3)cc2)c2ccccc2S1.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
The InChIKey is MDAYATDXIPFYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S2/c1-16-12-13-26(19-5-2-3-6-20(19)32-16)22(27)15-30-24(29)17-8-10-18(11-9-17)25-23(28)21-7-4-14-31-21/h2-11,14,16H,12-13,15H2,1H3,(H,25,28).
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate has a molecular weight of 466.58 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 43029158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).