[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

C18H18N2O4S2 — CID 7848246

IUPAC[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CCS2)c1cccs1
InChIInChI=1S/C18H18N2O4S2/c1-11(14-3-2-7-25-14)19-17(22)10-24-18(23)12-4-5-15-13(9-12)20-16(21)6-8-26-15/h2-5,7,9,11H,6,8,10H2,1H3,(H,19,22)(H,20,21)/t11-/m0/s1
InChIKeyJUOYJPHTDLNQSC-NSHDSACASA-N
MW390.49 g/mol
LogP3.22
Rot. Bonds5

About [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (PubChem CID 7848246) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
PubChem CID7848246
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CCS2)c1cccs1
InChIInChI=1S/C18H18N2O4S2/c1-11(14-3-2-7-25-14)19-17(22)10-24-18(23)12-4-5-15-13(9-12)20-16(21)6-8-26-15/h2-5,7,9,11H,6,8,10H2,1H3,(H,19,22)(H,20,21)/t11-/m0/s1
InChIKeyJUOYJPHTDLNQSC-NSHDSACASA-N
XLogP3.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848846
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563195
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563138
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563151
[2-(butylamino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848279
1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7296474
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204510
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563145
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 9487310
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848264
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-hydroxybenzoate
CID 7776980

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (CID 7848246) is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is C[C@H](NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CCS2)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The InChIKey is JUOYJPHTDLNQSC-NSHDSACASA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-11(14-3-2-7-25-14)19-17(22)10-24-18(23)12-4-5-15-13(9-12)20-16(21)6-8-26-15/h2-5,7,9,11H,6,8,10H2,1H3,(H,19,22)(H,20,21)/t11-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 7848246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).