2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one

C23H19N3O2S2 — CID 33075550

IUPAC2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2sccc2c1=O
InChIInChI=1S/C23H19N3O2S2/c1-25-22(28)17-12-13-29-21(17)24-23(25)30-14-20(27)26-18-8-4-2-6-15(18)10-11-16-7-3-5-9-19(16)26/h2-9,12-13H,10-11,14H2,1H3
InChIKeyTZQWMHAQKXKXHE-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.55
Rot. Bonds3

About 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one

2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 33075550) has the molecular formula C23H19N3O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID33075550
Molecular FormulaC23H19N3O2S2
Molecular Weight433.56 g/mol
Exact Mass433.09
IUPAC Name2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2sccc2c1=O
InChIInChI=1S/C23H19N3O2S2/c1-25-22(28)17-12-13-29-21(17)24-23(25)30-14-20(27)26-18-8-4-2-6-15(18)10-11-16-7-3-5-9-19(16)26/h2-9,12-13H,10-11,14H2,1H3
InChIKeyTZQWMHAQKXKXHE-UHFFFAOYSA-N
XLogP4.55
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
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2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
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2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
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4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 37141715
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2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide
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3-methyl-2-(2-methylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one
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3-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
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2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 46821558
2-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 43023660

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one (CID 33075550) is 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one is Cn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2sccc2c1=O.
What is the InChIKey of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is TZQWMHAQKXKXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S2/c1-25-22(28)17-12-13-29-21(17)24-23(25)30-14-20(27)26-18-8-4-2-6-15(18)10-11-16-7-3-5-9-19(16)26/h2-9,12-13H,10-11,14H2,1H3.
What are the key properties of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one?
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 433.56 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 33075550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).