2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide

C23H23N3O3S2 — CID 4092174

IUPAC2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)SC(C)C3)c1
InChIInChI=1S/C23H23N3O3S2/c1-15-11-19-21(31-15)22(28)26(13-16-7-4-3-5-8-16)23(25-19)30-14-20(27)24-17-9-6-10-18(12-17)29-2/h3-10,12,15H,11,13-14H2,1-2H3,(H,24,27)
InChIKeyBPRXRLJZOHCBJD-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.07
Rot. Bonds7

About 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 4092174) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID4092174
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Name2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)SC(C)C3)c1
InChIInChI=1S/C23H23N3O3S2/c1-15-11-19-21(31-15)22(28)26(13-16-7-4-3-5-8-16)23(25-19)30-14-20(27)24-17-9-6-10-18(12-17)29-2/h3-10,12,15H,11,13-14H2,1-2H3,(H,24,27)
InChIKeyBPRXRLJZOHCBJD-UHFFFAOYSA-N
XLogP4.07
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 4092174) is 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)SC(C)C3)c1.
What is the InChIKey of 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is BPRXRLJZOHCBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-15-11-19-21(31-15)22(28)26(13-16-7-4-3-5-8-16)23(25-19)30-14-20(27)24-17-9-6-10-18(12-17)29-2/h3-10,12,15H,11,13-14H2,1-2H3,(H,24,27).
What are the key properties of 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 453.59 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 4092174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).