2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C19H21N3OS — CID 31392677

IUPAC2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)Nc3ccc4c(c3)CCC4)[nH]c(=O)c2c1C
InChIInChI=1S/C19H21N3OS/c1-10-12(3)24-19-16(10)18(23)21-17(22-19)11(2)20-15-8-7-13-5-4-6-14(13)9-15/h7-9,11,20H,4-6H2,1-3H3,(H,21,22,23)/t11-/m1/s1
InChIKeyNGLAHAUKHLINAC-LLVKDONJSA-N
MW339.46 g/mol
LogP4.26
Rot. Bonds3

About 2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 31392677) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID31392677
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)Nc3ccc4c(c3)CCC4)[nH]c(=O)c2c1C
InChIInChI=1S/C19H21N3OS/c1-10-12(3)24-19-16(10)18(23)21-17(22-19)11(2)20-15-8-7-13-5-4-6-14(13)9-15/h7-9,11,20H,4-6H2,1-3H3,(H,21,22,23)/t11-/m1/s1
InChIKeyNGLAHAUKHLINAC-LLVKDONJSA-N
XLogP4.26
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 99813700
2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 25493096
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
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
N-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide
CID 60590637
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
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1H-inden-5-amine
CID 43670073
(7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8967674

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 31392677) is 2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc([C@@H](C)Nc3ccc4c(c3)CCC4)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NGLAHAUKHLINAC-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-10-12(3)24-19-16(10)18(23)21-17(22-19)11(2)20-15-8-7-13-5-4-6-14(13)9-15/h7-9,11,20H,4-6H2,1-3H3,(H,21,22,23)/t11-/m1/s1.
What are the key properties of 2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 339.46 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 31392677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).