2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide

C23H21N3O3S2 — CID 46661412

IUPAC2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
SMILESCC(Sc1nc2ccsc2c(=O)n1C)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21N3O3S2/c1-15(31-23-25-19-12-13-30-20(19)22(28)26(23)2)21(27)24-17-8-10-18(11-9-17)29-14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,24,27)
InChIKeyMDIMQKLVHRIZKY-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.69
Rot. Bonds7

About 2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide

2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide (PubChem CID 46661412) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
PubChem CID46661412
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC Name2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
SMILESCC(Sc1nc2ccsc2c(=O)n1C)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21N3O3S2/c1-15(31-23-25-19-12-13-30-20(19)22(28)26(23)2)21(27)24-17-8-10-18(11-9-17)29-14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,24,27)
InChIKeyMDIMQKLVHRIZKY-UHFFFAOYSA-N
XLogP4.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(dimethylamino)phenyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 51280346
N-(3-cyanophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 51280333
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 7866717
(2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide
CID 95318795
2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-N-(4-phenylmethoxyphenyl)propanamide
CID 136952558
(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 98384376
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 46822934
ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate
CID 46661534
2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 46660911
N-[(4-fluorophenyl)methyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46666129
N-(4-fluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18078083
(2S)-2-naphthalen-2-ylsulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 7402902

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of 2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide (CID 46661412) is 2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for 2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for 2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide is CC(Sc1nc2ccsc2c(=O)n1C)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is MDIMQKLVHRIZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-15(31-23-25-19-12-13-30-20(19)22(28)26(23)2)21(27)24-17-8-10-18(11-9-17)29-14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,24,27).
What are the key properties of 2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide?
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 451.57 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 46661412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).