ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate

C16H15NO3S2 — CID 10314786

IUPACethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)Nc2ccccc2S[C@H]1c1cccs1
InChIInChI=1S/C16H15NO3S2/c1-2-20-16(19)13-14(12-8-5-9-21-12)22-11-7-4-3-6-10(11)17-15(13)18/h3-9,13-14H,2H2,1H3,(H,17,18)/t13-,14-/m0/s1
InChIKeyJNNFUGNCPVNLCP-KBPBESRZSA-N
MW333.43 g/mol
LogP3.71
Rot. Bonds3

About ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate

ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate (PubChem CID 10314786) has the molecular formula C16H15NO3S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate
PubChem CID10314786
Molecular FormulaC16H15NO3S2
Molecular Weight333.43 g/mol
Exact Mass333.05
IUPAC Nameethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)Nc2ccccc2S[C@H]1c1cccs1
InChIInChI=1S/C16H15NO3S2/c1-2-20-16(19)13-14(12-8-5-9-21-12)22-11-7-4-3-6-10(11)17-15(13)18/h3-9,13-14H,2H2,1H3,(H,17,18)/t13-,14-/m0/s1
InChIKeyJNNFUGNCPVNLCP-KBPBESRZSA-N
XLogP3.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate with MolForge

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Related Compounds

benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
CID 14648551
ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 69004783
ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate
CID 51162080
[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate
CID 676908
2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate
CID 78429784
2-methyl-4H-1,4-benzothiazin-3-one;propane
CID 143681564
[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 42571724
ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 7768481
ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 68606018
N-[(2-methoxyphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 42940914
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate?
The IUPAC name of ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate (CID 10314786) is ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate?
The canonical SMILES for ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)Nc2ccccc2S[C@H]1c1cccs1.
What is the InChIKey of ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate?
The InChIKey is JNNFUGNCPVNLCP-KBPBESRZSA-N. The full InChI is InChI=1S/C16H15NO3S2/c1-2-20-16(19)13-14(12-8-5-9-21-12)22-11-7-4-3-6-10(11)17-15(13)18/h3-9,13-14H,2H2,1H3,(H,17,18)/t13-,14-/m0/s1.
What are the key properties of ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate?
ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate is sourced from PubChem (CID 10314786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).