2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C20H18ClN3OS2 — CID 8585499

IUPAC2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@H](N[C@H](C)c1cccc(Cl)c1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C20H18ClN3OS2/c1-11(13-5-3-6-14(21)9-13)22-12(2)18-23-19(25)17-15(10-27-20(17)24-18)16-7-4-8-26-16/h3-12,22H,1-2H3,(H,23,24,25)/t11-,12+/m1/s1
InChIKeyHGDMRSIHFWQBCQ-NEPJUHHUSA-N
MW415.97 g/mol
LogP5.78
Rot. Bonds5

About 2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 8585499) has the molecular formula C20H18ClN3OS2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID8585499
Molecular FormulaC20H18ClN3OS2
Molecular Weight415.97 g/mol
Exact Mass415.06
IUPAC Name2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@H](N[C@H](C)c1cccc(Cl)c1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C20H18ClN3OS2/c1-11(13-5-3-6-14(21)9-13)22-12(2)18-23-19(25)17-15(10-27-20(17)24-18)16-7-4-8-26-16/h3-12,22H,1-2H3,(H,23,24,25)/t11-,12+/m1/s1
InChIKeyHGDMRSIHFWQBCQ-NEPJUHHUSA-N
XLogP5.78
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8602484
2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4884624
2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135809073
2-[(1S)-1-(4-fluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7152328
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-methylbenzoate
CID 7956711
2-(4-chlorophenyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868588
2-[(1S)-1-(2,4-difluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784756
2-[1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46792446
2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7587993
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7932753
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] butanoate
CID 7766157
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7932754

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 8585499) is 2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@H](N[C@H](C)c1cccc(Cl)c1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HGDMRSIHFWQBCQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C20H18ClN3OS2/c1-11(13-5-3-6-14(21)9-13)22-12(2)18-23-19(25)17-15(10-27-20(17)24-18)16-7-4-8-26-16/h3-12,22H,1-2H3,(H,23,24,25)/t11-,12+/m1/s1.
What are the key properties of 2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 415.97 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8585499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).