N-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide

C22H22N4O2S — CID 136886551

IUPACN-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide
SMILESCC(C)c1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc(=O)[nH]1
InChIInChI=1S/C22H22N4O2S/c1-13(2)21-24-18(11-20(27)26-21)17(25-22(28)19-8-5-9-29-19)10-14-12-23-16-7-4-3-6-15(14)16/h3-9,11-13,17,23H,10H2,1-2H3,(H,25,28)(H,24,26,27)/t17-/m1/s1
InChIKeyRJPBNQVGIUUQKR-QGZVFWFLSA-N
MW406.51 g/mol
LogP4.15
Rot. Bonds6

About N-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide

N-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide (PubChem CID 136886551) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide
PubChem CID136886551
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide
SMILESCC(C)c1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc(=O)[nH]1
InChIInChI=1S/C22H22N4O2S/c1-13(2)21-24-18(11-20(27)26-21)17(25-22(28)19-8-5-9-29-19)10-14-12-23-16-7-4-3-6-15(14)16/h3-9,11-13,17,23H,10H2,1-2H3,(H,25,28)(H,24,26,27)/t17-/m1/s1
InChIKeyRJPBNQVGIUUQKR-QGZVFWFLSA-N
XLogP4.15
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 136761398
4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136761442
N-[(1R)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 136763644
2-fluoro-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide
CID 136763646
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
N-[(1R)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1,5-dimethylpyrazole-4-carboxamide
CID 136735516
N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 136763352
2-ethoxy-N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]pyridine-3-carboxamide
CID 136761399
N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51299013
N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 136761415
N-[1-[2-[2-(1H-indol-3-yl)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51301479
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(1H-indol-3-yl)ethyl]thiophene-2-carboxamide
CID 4962974

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide (CID 136886551) is N-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide is CC(C)c1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc(=O)[nH]1.
What is the InChIKey of N-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is RJPBNQVGIUUQKR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-13(2)21-24-18(11-20(27)26-21)17(25-22(28)19-8-5-9-29-19)10-14-12-23-16-7-4-3-6-15(14)16/h3-9,11-13,17,23H,10H2,1-2H3,(H,25,28)(H,24,26,27)/t17-/m1/s1.
What are the key properties of N-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide?
N-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 136886551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).