[(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate

C27H30N2O4S — CID 18607002

IUPAC[(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Sc3c(ccc4ccccc34)N(CCCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C27H30N2O4S/c1-18(30)33-24-25(20-10-13-21(32-4)14-11-20)34-26-22-9-6-5-8-19(22)12-15-23(26)29(27(24)31)17-7-16-28(2)3/h5-6,8-15,24-25H,7,16-17H2,1-4H3/t24-,25+/m1/s1
InChIKeyIWEFWEGHKTVFDF-RPBOFIJWSA-N
MW478.61 g/mol
LogP4.91
Rot. Bonds7

About [(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate

[(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate (PubChem CID 18607002) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is [(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate
PubChem CID18607002
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name[(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Sc3c(ccc4ccccc34)N(CCCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C27H30N2O4S/c1-18(30)33-24-25(20-10-13-21(32-4)14-11-20)34-26-22-9-6-5-8-19(22)12-15-23(26)29(27(24)31)17-7-16-28(2)3/h5-6,8-15,24-25H,7,16-17H2,1-4H3/t24-,25+/m1/s1
InChIKeyIWEFWEGHKTVFDF-RPBOFIJWSA-N
XLogP4.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate?
The IUPAC name of [(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate (CID 18607002) is [(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate is COc1ccc([C@@H]2Sc3c(ccc4ccccc34)N(CCCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate?
The InChIKey is IWEFWEGHKTVFDF-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-18(30)33-24-25(20-10-13-21(32-4)14-11-20)34-26-22-9-6-5-8-19(22)12-15-23(26)29(27(24)31)17-7-16-28(2)3/h5-6,8-15,24-25H,7,16-17H2,1-4H3/t24-,25+/m1/s1.
What are the key properties of [(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate?
[(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate has a molecular weight of 478.61 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate is sourced from PubChem (CID 18607002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).