1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid

C25H28N6O3S — CID 90102587

IUPAC1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nn2ccc(Sc3ccccc3NCCN(C)C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H28N6O3S/c1-17(27-25(33)34)23-28-30-15-13-21(22(30)24(32)31(23)18-9-5-4-6-10-18)35-20-12-8-7-11-19(20)26-14-16-29(2)3/h4-13,15,17,26-27H,14,16H2,1-3H3,(H,33,34)
InChIKeyWFHSIRSOOYKCBT-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.94
Rot. Bonds9

About 1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid

1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid (PubChem CID 90102587) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid
PubChem CID90102587
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nn2ccc(Sc3ccccc3NCCN(C)C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H28N6O3S/c1-17(27-25(33)34)23-28-30-15-13-21(22(30)24(32)31(23)18-9-5-4-6-10-18)35-20-12-8-7-11-19(20)26-14-16-29(2)3/h4-13,15,17,26-27H,14,16H2,1-3H3,(H,33,34)
InChIKeyWFHSIRSOOYKCBT-UHFFFAOYSA-N
XLogP3.94
TPSA103.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid with MolForge

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Related Compounds

1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid
CID 90103266
2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 155905088
4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid
CID 118433852
1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid
CID 118677983
[(1S)-1-(3-phenylimidazo[4,5-b]pyridin-2-yl)ethyl]carbamic acid
CID 141346036
1-(5-carbamoyl-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90235066
1-(5-methoxy-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90232864
N',N'-dimethyl-N-(2-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 39245563
N-[(1S)-1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031895
1-(5-cyano-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90233173
2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259903
N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118433731

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid?
The IUPAC name of 1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid (CID 90102587) is 1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid?
The canonical SMILES for 1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid is CC(NC(=O)O)c1nn2ccc(Sc3ccccc3NCCN(C)C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid?
The InChIKey is WFHSIRSOOYKCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-17(27-25(33)34)23-28-30-15-13-21(22(30)24(32)31(23)18-9-5-4-6-10-18)35-20-12-8-7-11-19(20)26-14-16-29(2)3/h4-13,15,17,26-27H,14,16H2,1-3H3,(H,33,34).
What are the key properties of 1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid?
1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid has a molecular weight of 492.61 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 90102587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).