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

C18H17N3O3S — CID 135893882

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-21(11-15-19-13-9-10-25-17(13)18(24)20-15)16(23)8-7-14(22)12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,19,20,24)
InChIKeyKSBGHGGNWGGIIX-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.61
Rot. Bonds6

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

N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide (PubChem CID 135893882) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide
PubChem CID135893882
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-21(11-15-19-13-9-10-25-17(13)18(24)20-15)16(23)8-7-14(22)12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,19,20,24)
InChIKeyKSBGHGGNWGGIIX-UHFFFAOYSA-N
XLogP2.61
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide?
The IUPAC name of N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide (CID 135893882) is N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide.
What is the SMILES notation for N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide?
The canonical SMILES for N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide is CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCC(=O)c1ccccc1.
What is the InChIKey of N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide?
The InChIKey is KSBGHGGNWGGIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-21(11-15-19-13-9-10-25-17(13)18(24)20-15)16(23)8-7-14(22)12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,19,20,24).
What are the key properties of N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide?
N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide has a molecular weight of 355.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide is sourced from PubChem (CID 135893882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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