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

C24H20Cl2N4O3S — CID 40858938

IUPAC3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccccc1NC(=O)c1sc2ncn([C@H](C)C(=O)Nc3cc(Cl)ccc3Cl)c(=O)c2c1C
InChIInChI=1S/C24H20Cl2N4O3S/c1-12-6-4-5-7-17(12)28-22(32)20-13(2)19-23(34-20)27-11-30(24(19)33)14(3)21(31)29-18-10-15(25)8-9-16(18)26/h4-11,14H,1-3H3,(H,28,32)(H,29,31)/t14-/m1/s1
InChIKeyPQKZNGRDMBLXGK-CQSZACIVSA-N
MW515.42 g/mol
LogP5.83
Rot. Bonds5

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

3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 40858938) has the molecular formula C24H20Cl2N4O3S and a molecular weight of 515.42 g/mol. Its IUPAC name is 3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID40858938
Molecular FormulaC24H20Cl2N4O3S
Molecular Weight515.42 g/mol
Exact Mass514.06
IUPAC Name3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccccc1NC(=O)c1sc2ncn([C@H](C)C(=O)Nc3cc(Cl)ccc3Cl)c(=O)c2c1C
InChIInChI=1S/C24H20Cl2N4O3S/c1-12-6-4-5-7-17(12)28-22(32)20-13(2)19-23(34-20)27-11-30(24(19)33)14(3)21(31)29-18-10-15(25)8-9-16(18)26/h4-11,14H,1-3H3,(H,28,32)(H,29,31)/t14-/m1/s1
InChIKeyPQKZNGRDMBLXGK-CQSZACIVSA-N
XLogP5.83
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.42
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4088480
propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639204
5-methyl-3-[1-(4-methylanilino)-1-oxopropan-2-yl]-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4279036
(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
2-phenylethyl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639223
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
3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409932
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 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) is 3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccccc1NC(=O)c1sc2ncn([C@H](C)C(=O)Nc3cc(Cl)ccc3Cl)c(=O)c2c1C.
What is the InChIKey of 3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PQKZNGRDMBLXGK-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20Cl2N4O3S/c1-12-6-4-5-7-17(12)28-22(32)20-13(2)19-23(34-20)27-11-30(24(19)33)14(3)21(31)29-18-10-15(25)8-9-16(18)26/h4-11,14H,1-3H3,(H,28,32)(H,29,31)/t14-/m1/s1.
What are the key properties of 3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 515.42 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 40858938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).