2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C19H18N2O3S — CID 4808464

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(C)n1C
InChIInChI=1S/C19H18N2O3S/c1-12-10-15(13(2)20(12)3)17(22)11-21-16-8-4-6-14-7-5-9-18(19(14)16)25(21,23)24/h4-10H,11H2,1-3H3
InChIKeyJLRZGMKZEWEMBK-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.19
Rot. Bonds3

About 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 4808464) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID4808464
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(C)n1C
InChIInChI=1S/C19H18N2O3S/c1-12-10-15(13(2)20(12)3)17(22)11-21-16-8-4-6-14-7-5-9-18(19(14)16)25(21,23)24/h4-10H,11H2,1-3H3
InChIKeyJLRZGMKZEWEMBK-UHFFFAOYSA-N
XLogP3.19
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone with MolForge

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Related Compounds

[1-Benzenesulfonyl-4-(2-dimethylamino-ethyl)-1H-indol-2-yl]-phenyl-methanone
CID 9867475
2-[2-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2091896
2-[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560363
2-[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8271924
2-[2-(2,5-Dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8271970
2-[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 16314235
2-(2,2-Dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4808461
N-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide
CID 2126693
2-(2,2-Dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4808466
2-(2,2-Dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7599035
1,1-Dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one
CID 4799746
5-(1,2-Dimethylindole-3-carbonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 21316564

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 4808464) is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(C)n1C.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is JLRZGMKZEWEMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-12-10-15(13(2)20(12)3)17(22)11-21-16-8-4-6-14-7-5-9-18(19(14)16)25(21,23)24/h4-10H,11H2,1-3H3.
What are the key properties of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 354.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 4808464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).