7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C20H20N2O2S — CID 30218780

IUPAC7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(C(=O)N3CCC[C@H]3c3ccccc3)cc2N1
InChIInChI=1S/C20H20N2O2S/c23-19-10-12-25-18-9-8-15(13-16(18)21-19)20(24)22-11-4-7-17(22)14-5-2-1-3-6-14/h1-3,5-6,8-9,13,17H,4,7,10-12H2,(H,21,23)/t17-/m0/s1
InChIKeyDZURYSSFDNNKOZ-KRWDZBQOSA-N
MW352.46 g/mol
LogP4.10
Rot. Bonds2

About 7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 30218780) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID30218780
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(C(=O)N3CCC[C@H]3c3ccccc3)cc2N1
InChIInChI=1S/C20H20N2O2S/c23-19-10-12-25-18-9-8-15(13-16(18)21-19)20(24)22-11-4-7-17(22)14-5-2-1-3-6-14/h1-3,5-6,8-9,13,17H,4,7,10-12H2,(H,21,23)/t17-/m0/s1
InChIKeyDZURYSSFDNNKOZ-KRWDZBQOSA-N
XLogP4.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one 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

7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 39968210
7-[(2S)-2-methylpiperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 32747081
7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 97315689
7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 120570716
2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
CID 24658228
7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 94050970
6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 51338958
(3-bromophenyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 41264423
6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 61411079
3-[[3-(2-phenylpyrrolidine-1-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 47019593
7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 119646360
6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 129398211

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 30218780) is 7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is O=C1CCSc2ccc(C(=O)N3CCC[C@H]3c3ccccc3)cc2N1.
What is the InChIKey of 7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is DZURYSSFDNNKOZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N2O2S/c23-19-10-12-25-18-9-8-15(13-16(18)21-19)20(24)22-11-4-7-17(22)14-5-2-1-3-6-14/h1-3,5-6,8-9,13,17H,4,7,10-12H2,(H,21,23)/t17-/m0/s1.
What are the key properties of 7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 352.46 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 30218780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).