N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C21H21ClN4O4S — CID 3420294

IUPACN-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1sc2ncn(CC(=O)N3CCOCC3)c(=O)c2c1C
InChIInChI=1S/C21H21ClN4O4S/c1-12-14(22)4-3-5-15(12)24-19(28)18-13(2)17-20(31-18)23-11-26(21(17)29)10-16(27)25-6-8-30-9-7-25/h3-5,11H,6-10H2,1-2H3,(H,24,28)
InChIKeyWRZIRJCHZDZFDT-UHFFFAOYSA-N
MW460.94 g/mol
LogP2.84
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3420294) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3420294
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC NameN-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1sc2ncn(CC(=O)N3CCOCC3)c(=O)c2c1C
InChIInChI=1S/C21H21ClN4O4S/c1-12-14(22)4-3-5-15(12)24-19(28)18-13(2)17-20(31-18)23-11-26(21(17)29)10-16(27)25-6-8-30-9-7-25/h3-5,11H,6-10H2,1-2H3,(H,24,28)
InChIKeyWRZIRJCHZDZFDT-UHFFFAOYSA-N
XLogP2.84
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3345764
N-(3-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4192761
5-methyl-6-(4-methylpiperidine-1-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)thieno[2,3-d]pyrimidin-4-one
CID 22330657
N-(3-methoxyphenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3345881
3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499674
N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5068304
N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4999290
2-phenylethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860175
2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862412
N-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885834
N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 24614270
2-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 3669144

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 3420294) is N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(Cl)cccc1NC(=O)c1sc2ncn(CC(=O)N3CCOCC3)c(=O)c2c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WRZIRJCHZDZFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-12-14(22)4-3-5-15(12)24-19(28)18-13(2)17-20(31-18)23-11-26(21(17)29)10-16(27)25-6-8-30-9-7-25/h3-5,11H,6-10H2,1-2H3,(H,24,28).
What are the key properties of N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 460.94 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3420294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).