(2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

C17H20N4O2S2 — CID 95042256

IUPAC(2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
SMILESCc1sc2nc(CS[C@@H](C)C(=O)NC3(C#N)CCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H20N4O2S2/c1-9-10(2)25-16-13(9)15(23)19-12(20-16)7-24-11(3)14(22)21-17(8-18)5-4-6-17/h11H,4-7H2,1-3H3,(H,21,22)(H,19,20,23)/t11-/m0/s1
InChIKeyHTGQGYWFEKPQJE-NSHDSACASA-N
MW376.51 g/mol
LogP2.79
Rot. Bonds5

About (2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

(2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 95042256) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
PubChem CID95042256
Molecular FormulaC17H20N4O2S2
Molecular Weight376.51 g/mol
Exact Mass376.10
IUPAC Name(2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
SMILESCc1sc2nc(CS[C@@H](C)C(=O)NC3(C#N)CCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H20N4O2S2/c1-9-10(2)25-16-13(9)15(23)19-12(20-16)7-24-11(3)14(22)21-17(8-18)5-4-6-17/h11H,4-7H2,1-3H3,(H,21,22)(H,19,20,23)/t11-/m0/s1
InChIKeyHTGQGYWFEKPQJE-NSHDSACASA-N
XLogP2.79
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 71883042
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
(2S)-N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 7247195
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(ethylamino)ethyl]propanamide
CID 119506821
(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1-phenylcyclobutyl)methyl]propanamide
CID 41412641
N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 119570208
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N,N-dimethylpropanamide
CID 46652400
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[1-(oxolan-2-yl)ethyl]propanamide
CID 55609525
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7250493
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252
[2-(methylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624899
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide
CID 43004875

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 95042256) is (2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is Cc1sc2nc(CS[C@@H](C)C(=O)NC3(C#N)CCC3)[nH]c(=O)c2c1C.
What is the InChIKey of (2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
The InChIKey is HTGQGYWFEKPQJE-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N4O2S2/c1-9-10(2)25-16-13(9)15(23)19-12(20-16)7-24-11(3)14(22)21-17(8-18)5-4-6-17/h11H,4-7H2,1-3H3,(H,21,22)(H,19,20,23)/t11-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
(2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 376.51 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 95042256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).