(3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

C22H26N3O2S+ — CID 11943972

IUPAC(3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESC[C@@H]1CCN(C(=O)C[NH+]2Cc3ccccc3C[C@H]2C(N)=O)c2ccccc2S1
InChIInChI=1S/C22H25N3O2S/c1-15-10-11-25(18-8-4-5-9-20(18)28-15)21(26)14-24-13-17-7-3-2-6-16(17)12-19(24)22(23)27/h2-9,15,19H,10-14H2,1H3,(H2,23,27)/p+1/t15-,19+/m1/s1
InChIKeyFFDCLXTUKAFWLC-BEFAXECRSA-O
MW396.54 g/mol
LogP1.40
Rot. Bonds3

About (3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

(3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide (PubChem CID 11943972) has the molecular formula C22H26N3O2S+ and a molecular weight of 396.54 g/mol. Its IUPAC name is (3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
PubChem CID11943972
Molecular FormulaC22H26N3O2S+
Molecular Weight396.54 g/mol
Exact Mass396.17
IUPAC Name(3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESC[C@@H]1CCN(C(=O)C[NH+]2Cc3ccccc3C[C@H]2C(N)=O)c2ccccc2S1
InChIInChI=1S/C22H25N3O2S/c1-15-10-11-25(18-8-4-5-9-20(18)28-15)21(26)14-24-13-17-7-3-2-6-16(17)12-19(24)22(23)27/h2-9,15,19H,10-14H2,1H3,(H2,23,27)/p+1/t15-,19+/m1/s1
InChIKeyFFDCLXTUKAFWLC-BEFAXECRSA-O
XLogP1.40
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] carbamimidothioate
CID 36521926
methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742079
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 8687396
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone
CID 8544704
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide
CID 51226523
N-ethyl-2-[ethyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]acetamide
CID 9433407
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7474265
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methylbenzoate
CID 16522799
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The IUPAC name of (3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide (CID 11943972) is (3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The canonical SMILES for (3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is C[C@@H]1CCN(C(=O)C[NH+]2Cc3ccccc3C[C@H]2C(N)=O)c2ccccc2S1.
What is the InChIKey of (3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The InChIKey is FFDCLXTUKAFWLC-BEFAXECRSA-O. The full InChI is InChI=1S/C22H25N3O2S/c1-15-10-11-25(18-8-4-5-9-20(18)28-15)21(26)14-24-13-17-7-3-2-6-16(17)12-19(24)22(23)27/h2-9,15,19H,10-14H2,1H3,(H2,23,27)/p+1/t15-,19+/m1/s1.
What are the key properties of (3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
(3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is sourced from PubChem (CID 11943972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).