[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

C21H22N2O4S — CID 7848699

IUPAC[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C21H22N2O4S/c1-14-3-5-15(6-4-14)12-23(2)20(25)13-27-21(26)16-7-8-18-17(11-16)22-19(24)9-10-28-18/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24)
InChIKeySMPOUHAJBOPTAZ-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.24
Rot. Bonds5

About [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (PubChem CID 7848699) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
PubChem CID7848699
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C21H22N2O4S/c1-14-3-5-15(6-4-14)12-23(2)20(25)13-27-21(26)16-7-8-18-17(11-16)22-19(24)9-10-28-18/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24)
InChIKeySMPOUHAJBOPTAZ-UHFFFAOYSA-N
XLogP3.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate with MolForge

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Related Compounds

[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848701
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292126
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848264
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848134
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 9487310
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 8967126
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
(4-methylsulfanylphenyl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848841
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848171
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848197
2-(4-methoxyphenyl)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848552

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (CID 7848699) is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.
What is the SMILES notation for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The canonical SMILES for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is Cc1ccc(CN(C)C(=O)COC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1.
What is the InChIKey of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The InChIKey is SMPOUHAJBOPTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-3-5-15(6-4-14)12-23(2)20(25)13-27-21(26)16-7-8-18-17(11-16)22-19(24)9-10-28-18/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24).
What are the key properties of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 7848699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).