2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one

C17H17NO5S — CID 3235951

IUPAC2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one
SMILESCOc1ccc(C2CC(=O)Nc3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C17H17NO5S/c1-22-13-8-7-11(9-14(13)23-2)16-10-17(19)18-12-5-3-4-6-15(12)24(16,20)21/h3-9,16H,10H2,1-2H3,(H,18,19)
InChIKeyWALAWYGJYJBBGB-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.56
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one

2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one (PubChem CID 3235951) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one
PubChem CID3235951
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one
SMILESCOc1ccc(C2CC(=O)Nc3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C17H17NO5S/c1-22-13-8-7-11(9-14(13)23-2)16-10-17(19)18-12-5-3-4-6-15(12)24(16,20)21/h3-9,16H,10H2,1-2H3,(H,18,19)
InChIKeyWALAWYGJYJBBGB-UHFFFAOYSA-N
XLogP2.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one (CID 3235951) is 2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one is COc1ccc(C2CC(=O)Nc3ccccc3S2(=O)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one?
The InChIKey is WALAWYGJYJBBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-22-13-8-7-11(9-14(13)23-2)16-10-17(19)18-12-5-3-4-6-15(12)24(16,20)21/h3-9,16H,10H2,1-2H3,(H,18,19).
What are the key properties of 2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one?
2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one has a molecular weight of 347.39 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one is sourced from PubChem (CID 3235951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).