tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate

C14H18ClNO2S — CID 155662856

IUPACtert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSc2cc(Cl)ccc2C1
InChIInChI=1S/C14H18ClNO2S/c1-14(2,3)18-13(17)16-6-7-19-12-8-11(15)5-4-10(12)9-16/h4-5,8H,6-7,9H2,1-3H3
InChIKeyGSQCFVOKUFDLHJ-UHFFFAOYSA-N
MW299.82 g/mol
LogP4.18
Rot. Bonds

About tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate

tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate (PubChem CID 155662856) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate
PubChem CID155662856
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Nametert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSc2cc(Cl)ccc2C1
InChIInChI=1S/C14H18ClNO2S/c1-14(2,3)18-13(17)16-6-7-19-12-8-11(15)5-4-10(12)9-16/h4-5,8H,6-7,9H2,1-3H3
InChIKeyGSQCFVOKUFDLHJ-UHFFFAOYSA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate
CID 170334114
tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane
CID 143416855
tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate
CID 86767352
tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167431994
tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate
CID 68855309
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 21268335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate?
The IUPAC name of tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate (CID 155662856) is tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCSc2cc(Cl)ccc2C1.
What is the InChIKey of tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate?
The InChIKey is GSQCFVOKUFDLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-14(2,3)18-13(17)16-6-7-19-12-8-11(15)5-4-10(12)9-16/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate?
tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate has a molecular weight of 299.82 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate is sourced from PubChem (CID 155662856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).