[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

C21H20N2O5S — CID 7848105

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)NC(=O)CCS3)c1
InChIInChI=1S/C21H20N2O5S/c1-12(24)14-4-3-5-16(10-14)22-20(26)13(2)28-21(27)15-6-7-18-17(11-15)23-19(25)8-9-29-18/h3-7,10-11,13H,8-9H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyICWUDJKLDJTYQB-ZDUSSCGKSA-N
MW412.47 g/mol
LogP3.51
Rot. Bonds5

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (PubChem CID 7848105) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
PubChem CID7848105
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)NC(=O)CCS3)c1
InChIInChI=1S/C21H20N2O5S/c1-12(24)14-4-3-5-16(10-14)22-20(26)13(2)28-21(27)15-6-7-18-17(11-15)23-19(25)8-9-29-18/h3-7,10-11,13H,8-9H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyICWUDJKLDJTYQB-ZDUSSCGKSA-N
XLogP3.51
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848447
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848354
methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848515
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2105951
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 2603355
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952771
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562778

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (CID 7848105) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)NC(=O)CCS3)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The InChIKey is ICWUDJKLDJTYQB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-12(24)14-4-3-5-16(10-14)22-20(26)13(2)28-21(27)15-6-7-18-17(11-15)23-19(25)8-9-29-18/h3-7,10-11,13H,8-9H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 7848105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).