N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

C22H21N3O4S — CID 163854180

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)c2cc(C)cn2S3=O)cc1
InChIInChI=1S/C22H21N3O4S/c1-14-11-19-22(27)24-18-12-16(5-8-20(18)30(28)25(19)13-14)21(26)23-10-9-15-3-6-17(29-2)7-4-15/h3-8,11-13H,9-10H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyOWWVOPUOTUBUNA-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.91
Rot. Bonds5

About N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (PubChem CID 163854180) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
PubChem CID163854180
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)c2cc(C)cn2S3=O)cc1
InChIInChI=1S/C22H21N3O4S/c1-14-11-19-22(27)24-18-12-16(5-8-20(18)30(28)25(19)13-14)21(26)23-10-9-15-3-6-17(29-2)7-4-15/h3-8,11-13H,9-10H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyOWWVOPUOTUBUNA-UHFFFAOYSA-N
XLogP2.91
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763772
N-[2-(4-methoxyphenyl)ethyl]naphthalene-2-carboxamide
CID 1343397
N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692315
6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373584
5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383427
N-[2-(4-methoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 27548428
N-[2-(4-methoxyphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 100708090
3-amino-4-bromo-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 61092321
4-N-[2-(4-methoxyphenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042916
3-bromo-N-[2-(4-methoxyphenyl)ethyl]-5-methylbenzamide
CID 104851757
4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-methylsulfonylbenzamide
CID 18082399
N-[2-(4-methoxyphenyl)ethyl]-3-pyrazol-1-ylbenzamide
CID 110698153

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (CID 163854180) is N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)c2cc(C)cn2S3=O)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The InChIKey is OWWVOPUOTUBUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-14-11-19-22(27)24-18-12-16(5-8-20(18)30(28)25(19)13-14)21(26)23-10-9-15-3-6-17(29-2)7-4-15/h3-8,11-13H,9-10H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is sourced from PubChem (CID 163854180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).