2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide

C25H24N4O3S2 — CID 24980665

IUPAC2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cc1
InChIInChI=1S/C25H24N4O3S2/c1-15-16(2)33-23-22(15)24(27-14-26-23)34-20-8-6-5-7-19(20)25(31)29(3)13-21(30)28-17-9-11-18(32-4)12-10-17/h5-12,14H,13H2,1-4H3,(H,28,30)
InChIKeyIIMZYFNFRWIYJL-UHFFFAOYSA-N
MW492.63 g/mol
LogP5.18
Rot. Bonds7

About 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide (PubChem CID 24980665) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
PubChem CID24980665
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cc1
InChIInChI=1S/C25H24N4O3S2/c1-15-16(2)33-23-22(15)24(27-14-26-23)34-20-8-6-5-7-19(20)25(31)29(3)13-21(30)28-17-9-11-18(32-4)12-10-17/h5-12,14H,13H2,1-4H3,(H,28,30)
InChIKeyIIMZYFNFRWIYJL-UHFFFAOYSA-N
XLogP5.18
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 127026710
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CID 2808509
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CID 16117046
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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide (CID 24980665) is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide is COc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cc1.
What is the InChIKey of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide?
The InChIKey is IIMZYFNFRWIYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-15-16(2)33-23-22(15)24(27-14-26-23)34-20-8-6-5-7-19(20)25(31)29(3)13-21(30)28-17-9-11-18(32-4)12-10-17/h5-12,14H,13H2,1-4H3,(H,28,30).
What are the key properties of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide?
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide has a molecular weight of 492.63 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 24980665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).