N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C26H26N4O3S — CID 4088480

IUPACN-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ncn(C(C)C(=O)Nc4ccccc4C)c(=O)c3c2C)c(C)c1
InChIInChI=1S/C26H26N4O3S/c1-14-10-11-20(16(3)12-14)29-24(32)22-17(4)21-25(34-22)27-13-30(26(21)33)18(5)23(31)28-19-9-7-6-8-15(19)2/h6-13,18H,1-5H3,(H,28,31)(H,29,32)
InChIKeyYDDDNLFJGIZWMU-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.14
Rot. Bonds5

About N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4088480) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4088480
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC NameN-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ncn(C(C)C(=O)Nc4ccccc4C)c(=O)c3c2C)c(C)c1
InChIInChI=1S/C26H26N4O3S/c1-14-10-11-20(16(3)12-14)29-24(32)22-17(4)21-25(34-22)27-13-30(26(21)33)18(5)23(31)28-19-9-7-6-8-15(19)2/h6-13,18H,1-5H3,(H,28,31)(H,29,32)
InChIKeyYDDDNLFJGIZWMU-UHFFFAOYSA-N
XLogP5.14
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-3-[1-(4-methylanilino)-1-oxopropan-2-yl]-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4279036
3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40858938
(2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 1193704
(2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 6973493
3-[1-(4-bromoanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 44639104
methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1193699
ethyl (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1193718
methyl 3-[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7710423
3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409683
2-phenylethyl 5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639502
5-methyl-4-oxo-3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 44640263
N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 4119820

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 4088480) is N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(NC(=O)c2sc3ncn(C(C)C(=O)Nc4ccccc4C)c(=O)c3c2C)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is YDDDNLFJGIZWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-14-10-11-20(16(3)12-14)29-24(32)22-17(4)21-25(34-22)27-13-30(26(21)33)18(5)23(31)28-19-9-7-6-8-15(19)2/h6-13,18H,1-5H3,(H,28,31)(H,29,32).
What are the key properties of N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4088480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).