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

C23H21N3O4S — CID 135925187

IUPACN-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
SMILESCc1ccc(Oc2ccc(OCC(=O)N(C)Cc3nc4ccsc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C23H21N3O4S/c1-15-3-5-17(6-4-15)30-18-9-7-16(8-10-18)29-14-21(27)26(2)13-20-24-19-11-12-31-22(19)23(28)25-20/h3-12H,13-14H2,1-2H3,(H,24,25,28)
InChIKeyCSNWWZAQFBOZRT-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.12
Rot. Bonds7

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

N-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide (PubChem CID 135925187) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
PubChem CID135925187
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
SMILESCc1ccc(Oc2ccc(OCC(=O)N(C)Cc3nc4ccsc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C23H21N3O4S/c1-15-3-5-17(6-4-15)30-18-9-7-16(8-10-18)29-14-21(27)26(2)13-20-24-19-11-12-31-22(19)23(28)25-20/h3-12H,13-14H2,1-2H3,(H,24,25,28)
InChIKeyCSNWWZAQFBOZRT-UHFFFAOYSA-N
XLogP4.12
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 135857925
2-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethoxy]acetic acid
CID 135985121
3-(2,5-dimethylphenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 137294358
N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide
CID 135968758
2-amino-N-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethyl]acetamide
CID 135968768
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777080
2-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 136967428
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2-phenylsulfanylacetamide
CID 137294321
2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 135930615
(2R)-2-(4-chlorophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 135877118

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
The IUPAC name of N-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide (CID 135925187) is N-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide.
What is the SMILES notation for N-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
The canonical SMILES for N-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide is Cc1ccc(Oc2ccc(OCC(=O)N(C)Cc3nc4ccsc4c(=O)[nH]3)cc2)cc1.
What is the InChIKey of N-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
The InChIKey is CSNWWZAQFBOZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-15-3-5-17(6-4-15)30-18-9-7-16(8-10-18)29-14-21(27)26(2)13-20-24-19-11-12-31-22(19)23(28)25-20/h3-12H,13-14H2,1-2H3,(H,24,25,28).
What are the key properties of N-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
N-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide has a molecular weight of 435.51 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 135925187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).