methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate

C22H16ClNO4S — CID 92695017

IUPACmethyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O
InChIInChI=1S/C22H16ClNO4S/c1-28-22(26)15-8-11-20-18(12-15)24(13-14-6-9-16(23)10-7-14)21(25)17-4-2-3-5-19(17)29(20)27/h2-12H,13H2,1H3/t29-/m0/s1
InChIKeyHLHQHIKHSYBDIL-LJAQVGFWSA-N
MW425.89 g/mol
LogP4.45
Rot. Bonds3

About methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate

methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 92695017) has the molecular formula C22H16ClNO4S and a molecular weight of 425.89 g/mol. Its IUPAC name is methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID92695017
Molecular FormulaC22H16ClNO4S
Molecular Weight425.89 g/mol
Exact Mass425.05
IUPAC Namemethyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O
InChIInChI=1S/C22H16ClNO4S/c1-28-22(26)15-8-11-20-18(12-15)24(13-14-6-9-16(23)10-7-14)21(25)17-4-2-3-5-19(17)29(20)27/h2-12H,13H2,1H3/t29-/m0/s1
InChIKeyHLHQHIKHSYBDIL-LJAQVGFWSA-N
XLogP4.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate with MolForge

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Related Compounds

5-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860890
(11R)-N,5-bis[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208023
(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662862
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860865
(11R)-5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208061
(11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662851
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860894
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860871
5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255325
(11S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-5-[(4-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98211981
N-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 90297855
N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860952

Frequently Asked Questions

What is the IUPAC name of methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 92695017) is methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate is COC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O.
What is the InChIKey of methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is HLHQHIKHSYBDIL-LJAQVGFWSA-N. The full InChI is InChI=1S/C22H16ClNO4S/c1-28-22(26)15-8-11-20-18(12-15)24(13-14-6-9-16(23)10-7-14)21(25)17-4-2-3-5-19(17)29(20)27/h2-12H,13H2,1H3/t29-/m0/s1.
What are the key properties of methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 425.89 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 92695017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).