(2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide

C18H16N4O3S — CID 135941925

IUPAC(2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C18H16N4O3S/c1-11(25-13-5-3-12(9-19)4-6-13)18(24)22(2)10-15-20-14-7-8-26-16(14)17(23)21-15/h3-8,11H,10H2,1-2H3,(H,20,21,23)/t11-/m0/s1
InChIKeyXAKKOIBURBWZML-NSHDSACASA-N
MW368.42 g/mol
LogP2.28
Rot. Bonds5

About (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide

(2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide (PubChem CID 135941925) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
PubChem CID135941925
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name(2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C18H16N4O3S/c1-11(25-13-5-3-12(9-19)4-6-13)18(24)22(2)10-15-20-14-7-8-26-16(14)17(23)21-15/h3-8,11H,10H2,1-2H3,(H,20,21,23)/t11-/m0/s1
InChIKeyXAKKOIBURBWZML-NSHDSACASA-N
XLogP2.28
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide?
The IUPAC name of (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide (CID 135941925) is (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide is C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide?
The InChIKey is XAKKOIBURBWZML-NSHDSACASA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-11(25-13-5-3-12(9-19)4-6-13)18(24)22(2)10-15-20-14-7-8-26-16(14)17(23)21-15/h3-8,11H,10H2,1-2H3,(H,20,21,23)/t11-/m0/s1.
What are the key properties of (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide?
(2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide has a molecular weight of 368.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide is sourced from PubChem (CID 135941925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).