N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide

C22H22N4O2S — CID 136761398

IUPACN-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide
SMILESCc1nc(C(Cc2c[nH]c3ccccc23)NC(=O)c2cc(C)c(C)s2)cc(=O)[nH]1
InChIInChI=1S/C22H22N4O2S/c1-12-8-20(29-13(12)2)22(28)26-18(19-10-21(27)25-14(3)24-19)9-15-11-23-17-7-5-4-6-16(15)17/h4-8,10-11,18,23H,9H2,1-3H3,(H,26,28)(H,24,25,27)
InChIKeyWWCDLZDHUSNDCT-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.95
Rot. Bonds5

About N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide

N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide (PubChem CID 136761398) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide
PubChem CID136761398
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide
SMILESCc1nc(C(Cc2c[nH]c3ccccc23)NC(=O)c2cc(C)c(C)s2)cc(=O)[nH]1
InChIInChI=1S/C22H22N4O2S/c1-12-8-20(29-13(12)2)22(28)26-18(19-10-21(27)25-14(3)24-19)9-15-11-23-17-7-5-4-6-16(15)17/h4-8,10-11,18,23H,9H2,1-3H3,(H,26,28)(H,24,25,27)
InChIKeyWWCDLZDHUSNDCT-UHFFFAOYSA-N
XLogP3.95
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide
CID 136763646
N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 136763352
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-[(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
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
2-ethoxy-N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]pyridine-3-carboxamide
CID 136761399
N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,5-dimethylthiophene-2-carboxamide
CID 124516062
N-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide
CID 136886551
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
CID 136860410
N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide
CID 136761392
N-[(1S)-2-(1H-indol-3-yl)-1-(4-methylquinolin-2-yl)ethyl]acetamide
CID 154715387
methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
CID 33244587

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide (CID 136761398) is N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide is Cc1nc(C(Cc2c[nH]c3ccccc23)NC(=O)c2cc(C)c(C)s2)cc(=O)[nH]1.
What is the InChIKey of N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide?
The InChIKey is WWCDLZDHUSNDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-12-8-20(29-13(12)2)22(28)26-18(19-10-21(27)25-14(3)24-19)9-15-11-23-17-7-5-4-6-16(15)17/h4-8,10-11,18,23H,9H2,1-3H3,(H,26,28)(H,24,25,27).
What are the key properties of N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide?
N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 136761398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).