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

C21H17NO4S — CID 10362333

IUPAC[6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCOc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3S2=O)cc1
InChIInChI=1S/C21H17NO4S/c1-14(23)26-20-18-7-5-13-22(18)17-6-3-4-8-19(17)27(24)21(20)15-9-11-16(25-2)12-10-15/h3-13H,1-2H3
InChIKeyCCQMQGCSDDLYDY-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.00
Rot. Bonds3

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

[6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (PubChem CID 10362333) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.

Molecular Properties

Compound Name[6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
PubChem CID10362333
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name[6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCOc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3S2=O)cc1
InChIInChI=1S/C21H17NO4S/c1-14(23)26-20-18-7-5-13-22(18)17-6-3-4-8-19(17)27(24)21(20)15-9-11-16(25-2)12-10-15/h3-13H,1-2H3
InChIKeyCCQMQGCSDDLYDY-UHFFFAOYSA-N
XLogP4.00
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 1784
CID 1784
CID 11792254
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CID 10069037
CID 10069037
CID 10158310
CID 10158310
CID 10360438
CID 10360438
CID 11741387
CID 11741387
CID 14743218
CID 14743218
CID 14743221
CID 14743221
CID 134841691
CID 134841691
CID 10598887
CID 10598887
CID 10836534
CID 10836534
CID 14277623
CID 14277623

Frequently Asked Questions

What is the IUPAC name of [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The IUPAC name of [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (CID 10362333) is [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.
What is the SMILES notation for [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The canonical SMILES for [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is COc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3S2=O)cc1.
What is the InChIKey of [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The InChIKey is CCQMQGCSDDLYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-14(23)26-20-18-7-5-13-22(18)17-6-3-4-8-19(17)27(24)21(20)15-9-11-16(25-2)12-10-15/h3-13H,1-2H3.
What are the key properties of [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
[6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate has a molecular weight of 379.44 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is sourced from PubChem (CID 10362333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).