N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide

C22H19F3N4O6S — CID 4016701

IUPACN-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2cccs2)(C(F)(F)F)C(=O)N3)cc1OC
InChIInChI=1S/C22H19F3N4O6S/c1-34-12-6-5-11(10-13(12)35-2)7-8-29-16-15(18(31)27-20(29)33)21(19(32)26-16,22(23,24)25)28-17(30)14-4-3-9-36-14/h3-6,9-10H,7-8H2,1-2H3,(H,26,32)(H,28,30)(H,27,31,33)
InChIKeyVSUHIAUOHDAOEY-UHFFFAOYSA-N
MW524.48 g/mol
LogP2.00
Rot. Bonds7

About N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide

N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 4016701) has the molecular formula C22H19F3N4O6S and a molecular weight of 524.48 g/mol. Its IUPAC name is N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide
PubChem CID4016701
Molecular FormulaC22H19F3N4O6S
Molecular Weight524.48 g/mol
Exact Mass524.10
IUPAC NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2cccs2)(C(F)(F)F)C(=O)N3)cc1OC
InChIInChI=1S/C22H19F3N4O6S/c1-34-12-6-5-11(10-13(12)35-2)7-8-29-16-15(18(31)27-20(29)33)21(19(32)26-16,22(23,24)25)28-17(30)14-4-3-9-36-14/h3-6,9-10H,7-8H2,1-2H3,(H,26,32)(H,28,30)(H,27,31,33)
InChIKeyVSUHIAUOHDAOEY-UHFFFAOYSA-N
XLogP2.00
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-{1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2,6-dioxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl}-4-methoxybenzamide
CID 5157172
2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide
CID 88570034
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)acetamide
CID 6619110
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluorophenyl)-2,4-dioxo-1-thieno[3,2-d]pyrimidinyl]acetamide
CID 16187877
2-[3-(2,4-difluorophenyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 16188151
2-[3-(2,5-difluorophenyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 16195614
N-[1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 4406899
N-(Cyclopentylcarbamoyl-thiophen-2-yl-methyl)-N-[2-(3,4-dimethoxy-phenyl)-ethyl]-2,2,2-trifluoro-acetamide
CID 3153717
N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide
CID 2962332
N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 4211781
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(1-{[(3-methoxypropyl)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL)acetamide
CID 16195400
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-{1-[(2-fluorophenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL}acetamide
CID 22428211

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide (CID 4016701) is N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide is COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2cccs2)(C(F)(F)F)C(=O)N3)cc1OC.
What is the InChIKey of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide?
The InChIKey is VSUHIAUOHDAOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O6S/c1-34-12-6-5-11(10-13(12)35-2)7-8-29-16-15(18(31)27-20(29)33)21(19(32)26-16,22(23,24)25)28-17(30)14-4-3-9-36-14/h3-6,9-10H,7-8H2,1-2H3,(H,26,32)(H,28,30)(H,27,31,33).
What are the key properties of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide?
N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 524.48 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 4016701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).