N-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide

C23H23N3O3S2 — CID 33279598

IUPACN-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide
SMILESCOc1ccc(CN(C(=O)Cn2cnc3ccsc3c2=O)[C@@H](C)Cc2cccs2)cc1
InChIInChI=1S/C23H23N3O3S2/c1-16(12-19-4-3-10-30-19)26(13-17-5-7-18(29-2)8-6-17)21(27)14-25-15-24-20-9-11-31-22(20)23(25)28/h3-11,15-16H,12-14H2,1-2H3/t16-/m0/s1
InChIKeyGTQKGORRWXERSN-INIZCTEOSA-N
MW453.59 g/mol
LogP4.19
Rot. Bonds8

About N-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide

N-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide (PubChem CID 33279598) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide
PubChem CID33279598
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide
SMILESCOc1ccc(CN(C(=O)Cn2cnc3ccsc3c2=O)[C@@H](C)Cc2cccs2)cc1
InChIInChI=1S/C23H23N3O3S2/c1-16(12-19-4-3-10-30-19)26(13-17-5-7-18(29-2)8-6-17)21(27)14-25-15-24-20-9-11-31-22(20)23(25)28/h3-11,15-16H,12-14H2,1-2H3/t16-/m0/s1
InChIKeyGTQKGORRWXERSN-INIZCTEOSA-N
XLogP4.19
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide (CID 33279598) is N-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide is COc1ccc(CN(C(=O)Cn2cnc3ccsc3c2=O)[C@@H](C)Cc2cccs2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide?
The InChIKey is GTQKGORRWXERSN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-16(12-19-4-3-10-30-19)26(13-17-5-7-18(29-2)8-6-17)21(27)14-25-15-24-20-9-11-31-22(20)23(25)28/h3-11,15-16H,12-14H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide?
N-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide has a molecular weight of 453.59 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide is sourced from PubChem (CID 33279598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).