2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid

C23H22F3N3O6S2 — CID 154671507

IUPAC2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid
SMILESCn1cc(-c2ccc(OCC(=O)O)c(C(F)(F)F)c2)c2sc(/C(N)=N/C3CCS(=O)(=O)CC3)cc2c1=O
InChIInChI=1S/C23H22F3N3O6S2/c1-29-10-15(12-2-3-17(35-11-19(30)31)16(8-12)23(24,25)26)20-14(22(29)32)9-18(36-20)21(27)28-13-4-6-37(33,34)7-5-13/h2-3,8-10,13H,4-7,11H2,1H3,(H2,27,28)(H,30,31)
InChIKeyUNDGAZDNZNWWBZ-UHFFFAOYSA-N
MW557.57 g/mol
LogP3.03
Rot. Bonds6

About 2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid

2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 154671507) has the molecular formula C23H22F3N3O6S2 and a molecular weight of 557.57 g/mol. Its IUPAC name is 2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid
PubChem CID154671507
Molecular FormulaC23H22F3N3O6S2
Molecular Weight557.57 g/mol
Exact Mass557.09
IUPAC Name2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid
SMILESCn1cc(-c2ccc(OCC(=O)O)c(C(F)(F)F)c2)c2sc(/C(N)=N/C3CCS(=O)(=O)CC3)cc2c1=O
InChIInChI=1S/C23H22F3N3O6S2/c1-29-10-15(12-2-3-17(35-11-19(30)31)16(8-12)23(24,25)26)20-14(22(29)32)9-18(36-20)21(27)28-13-4-6-37(33,34)7-5-13/h2-3,8-10,13H,4-7,11H2,1H3,(H2,27,28)(H,30,31)
InChIKeyUNDGAZDNZNWWBZ-UHFFFAOYSA-N
XLogP3.03
TPSA141.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide
CID 155459869
2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide
CID 160713497
N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methylphenoxy]acetamide
CID 159095878
7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 156817543
methyl 1-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-4-methoxypiperazine-2-carboxylate
CID 126660711
tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 122603191
1-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-2-carboxylic acid
CID 126640548
2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid
CID 122603158
2-[4-formyl-2-(trifluoromethyl)phenoxy]acetamide
CID 63320694
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 155457492
7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 90156217
7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide
CID 155457561

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid (CID 154671507) is 2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid is Cn1cc(-c2ccc(OCC(=O)O)c(C(F)(F)F)c2)c2sc(/C(N)=N/C3CCS(=O)(=O)CC3)cc2c1=O.
What is the InChIKey of 2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is UNDGAZDNZNWWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O6S2/c1-29-10-15(12-2-3-17(35-11-19(30)31)16(8-12)23(24,25)26)20-14(22(29)32)9-18(36-20)21(27)28-13-4-6-37(33,34)7-5-13/h2-3,8-10,13H,4-7,11H2,1H3,(H2,27,28)(H,30,31).
What are the key properties of 2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid?
2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 557.57 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 154671507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).