[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium

C20H24ClN2OS+ — CID 9306625

IUPAC[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N1CC[C@H](C)Sc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C20H23ClN2OS/c1-14-11-12-23(18-9-5-6-10-19(18)25-14)20(24)13-22-15(2)16-7-3-4-8-17(16)21/h3-10,14-15,22H,11-13H2,1-2H3/p+1/t14-,15-/m0/s1
InChIKeyIBTOMOJUNGHAPA-GJZGRUSLSA-O
MW375.95 g/mol
LogP3.88
Rot. Bonds4

About [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium

[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium (PubChem CID 9306625) has the molecular formula C20H24ClN2OS+ and a molecular weight of 375.95 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
PubChem CID9306625
Molecular FormulaC20H24ClN2OS+
Molecular Weight375.95 g/mol
Exact Mass375.13
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N1CC[C@H](C)Sc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C20H23ClN2OS/c1-14-11-12-23(18-9-5-6-10-19(18)25-14)20(24)13-22-15(2)16-7-3-4-8-17(16)21/h3-10,14-15,22H,11-13H2,1-2H3/p+1/t14-,15-/m0/s1
InChIKeyIBTOMOJUNGHAPA-GJZGRUSLSA-O
XLogP3.88
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.95
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dichlorophenyl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 7870455
methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8742080
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 42924771
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873397
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium
CID 8598709
2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 24541570
2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871
2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 98753801
N-[1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46445441
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 46627584
[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 95627046

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium (CID 9306625) is [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium is C[C@H]([NH2+]CC(=O)N1CC[C@H](C)Sc2ccccc21)c1ccccc1Cl.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?
The InChIKey is IBTOMOJUNGHAPA-GJZGRUSLSA-O. The full InChI is InChI=1S/C20H23ClN2OS/c1-14-11-12-23(18-9-5-6-10-19(18)25-14)20(24)13-22-15(2)16-7-3-4-8-17(16)21/h3-10,14-15,22H,11-13H2,1-2H3/p+1/t14-,15-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium has a molecular weight of 375.95 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 9306625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).