5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C20H20N4OS2 — CID 94447538

IUPAC5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nc(-c2ccc(N[C@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)cc2)cs1
InChIInChI=1S/C20H20N4OS2/c1-10-12(3)27-20-17(10)19(25)23-18(24-20)11(2)21-15-7-5-14(6-8-15)16-9-26-13(4)22-16/h5-9,11,21H,1-4H3,(H,23,24,25)/t11-/m1/s1
InChIKeyLMBSYCDYBIZJKA-LLVKDONJSA-N
MW396.54 g/mol
LogP5.21
Rot. Bonds4

About 5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 94447538) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID94447538
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC Name5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nc(-c2ccc(N[C@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)cc2)cs1
InChIInChI=1S/C20H20N4OS2/c1-10-12(3)27-20-17(10)19(25)23-18(24-20)11(2)21-15-7-5-14(6-8-15)16-9-26-13(4)22-16/h5-9,11,21H,1-4H3,(H,23,24,25)/t11-/m1/s1
InChIKeyLMBSYCDYBIZJKA-LLVKDONJSA-N
XLogP5.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-dimethyl-2-[(1R)-1-(4-propan-2-ylanilino)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 25329673
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-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 31392677
2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 25493096
2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile
CID 47486377
4-(2-methyl-1,3-thiazol-4-yl)-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43097732
5,6-dimethyl-2-[(1R)-1-(2-phenylsulfanylanilino)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2546403
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 55434242
2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 99813700
4-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylaniline
CID 28682074
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

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1nc(-c2ccc(N[C@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)cc2)cs1.
What is the InChIKey of 5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LMBSYCDYBIZJKA-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-10-12(3)27-20-17(10)19(25)23-18(24-20)11(2)21-15-7-5-14(6-8-15)16-9-26-13(4)22-16/h5-9,11,21H,1-4H3,(H,23,24,25)/t11-/m1/s1.
What are the key properties of 5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 396.54 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 94447538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).