[(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate

C21H19NO3S — CID 102058133

IUPAC[(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCOc1ccc([C@@H]2Sc3ccccc3-n3cccc3[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C21H19NO3S/c1-14(23)25-20-18-7-5-13-22(18)17-6-3-4-8-19(17)26-21(20)15-9-11-16(24-2)12-10-15/h3-13,20-21H,1-2H3/t20-,21-/m0/s1
InChIKeyUCEDNOCAQBAPFO-SFTDATJTSA-N
MW365.45 g/mol
LogP4.94
Rot. Bonds3

About [(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate

[(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (PubChem CID 102058133) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is [(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.

Molecular Properties

Compound Name[(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
PubChem CID102058133
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name[(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCOc1ccc([C@@H]2Sc3ccccc3-n3cccc3[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C21H19NO3S/c1-14(23)25-20-18-7-5-13-22(18)17-6-3-4-8-19(17)26-21(20)15-9-11-16(24-2)12-10-15/h3-13,20-21H,1-2H3/t20-,21-/m0/s1
InChIKeyUCEDNOCAQBAPFO-SFTDATJTSA-N
XLogP4.94
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The IUPAC name of [(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (CID 102058133) is [(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.
What is the SMILES notation for [(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The canonical SMILES for [(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is COc1ccc([C@@H]2Sc3ccccc3-n3cccc3[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The InChIKey is UCEDNOCAQBAPFO-SFTDATJTSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-14(23)25-20-18-7-5-13-22(18)17-6-3-4-8-19(17)26-21(20)15-9-11-16(24-2)12-10-15/h3-13,20-21H,1-2H3/t20-,21-/m0/s1.
What are the key properties of [(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
[(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate has a molecular weight of 365.45 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is sourced from PubChem (CID 102058133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).