N-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide

C20H24N4O3S — CID 60590637

IUPACN-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide
SMILESCOC(C)C(=O)Nc1cccc(NC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C20H24N4O3S/c1-10-13(4)28-20-16(10)19(26)23-17(24-20)11(2)21-14-7-6-8-15(9-14)22-18(25)12(3)27-5/h6-9,11-12,21H,1-5H3,(H,22,25)(H,23,24,26)
InChIKeyAFFYPLXSYADXBA-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.75
Rot. Bonds6

About N-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide

N-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide (PubChem CID 60590637) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide.

Molecular Properties

Compound NameN-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide
PubChem CID60590637
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide
SMILESCOC(C)C(=O)Nc1cccc(NC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C20H24N4O3S/c1-10-13(4)28-20-16(10)19(26)23-17(24-20)11(2)21-14-7-6-8-15(9-14)22-18(25)12(3)27-5/h6-9,11-12,21H,1-5H3,(H,22,25)(H,23,24,26)
InChIKeyAFFYPLXSYADXBA-UHFFFAOYSA-N
XLogP3.75
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 25493096
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate
CID 7374547
5,6-dimethyl-2-[(1R)-1-(4-propan-2-ylanilino)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 25329673
2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 31392677
2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 25353918
2-[(1R)-1-[4-[(2R)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 25353920
2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 99813700
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 7588569
5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 94447538
5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide
CID 25473491
2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile
CID 47486377
5,6-dimethyl-2-[(1R)-1-(2-phenylsulfanylanilino)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2546403

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide?
The IUPAC name of N-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide (CID 60590637) is N-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide.
What is the SMILES notation for N-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide?
The canonical SMILES for N-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide is COC(C)C(=O)Nc1cccc(NC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c1.
What is the InChIKey of N-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide?
The InChIKey is AFFYPLXSYADXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-10-13(4)28-20-16(10)19(26)23-17(24-20)11(2)21-14-7-6-8-15(9-14)22-18(25)12(3)27-5/h6-9,11-12,21H,1-5H3,(H,22,25)(H,23,24,26).
What are the key properties of N-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide?
N-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide has a molecular weight of 400.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide is sourced from PubChem (CID 60590637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).