2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C21H23N3O3S2 — CID 3364135

IUPAC2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(Cn2c(SCC(=O)NCC3CCCO3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C21H23N3O3S2/c1-14-4-6-15(7-5-14)12-24-20(26)19-17(8-10-28-19)23-21(24)29-13-18(25)22-11-16-3-2-9-27-16/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,22,25)
InChIKeyACGSDORDPFKNJN-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.20
Rot. Bonds7

About 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3364135) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3364135
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(Cn2c(SCC(=O)NCC3CCCO3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C21H23N3O3S2/c1-14-4-6-15(7-5-14)12-24-20(26)19-17(8-10-28-19)23-21(24)29-13-18(25)22-11-16-3-2-9-27-16/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,22,25)
InChIKeyACGSDORDPFKNJN-UHFFFAOYSA-N
XLogP3.20
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3297954
2-{[3-(2-hydroxyethyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]thio}-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3245290
4-[[4-Oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4184351
N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide
CID 9106442
N-(4-methylbenzyl)-1-(4-oxo-4H-thieno[3,2-d][1,3]thiazin-2-yl)piperidine-3-carboxamide
CID 16194015
2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 24687890
2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 24979743
N-(oxolan-2-ylmethyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 9551444
2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 4780715
4-[2-({2-[(3-methoxypropyl)amino]-2-oxoethyl}thio)-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N-(tetrahydrofuran-2-ylmethyl)butanamide
CID 16194067
2-[(3-allyl-4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio]-N-(tetrahydro-2-furanylmethyl)acetamide
CID 2938568
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 2959107

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 3364135) is 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(Cn2c(SCC(=O)NCC3CCCO3)nc3ccsc3c2=O)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is ACGSDORDPFKNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-14-4-6-15(7-5-14)12-24-20(26)19-17(8-10-28-19)23-21(24)29-13-18(25)22-11-16-3-2-9-27-16/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,22,25).
What are the key properties of 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 429.57 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3364135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).