N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

C19H21N3O3S2 — CID 2454565

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCOc1ccc(CCN(C)C(=O)CSc2ncnc3sccc23)cc1OC
InChIInChI=1S/C19H21N3O3S2/c1-22(8-6-13-4-5-15(24-2)16(10-13)25-3)17(23)11-27-19-14-7-9-26-18(14)20-12-21-19/h4-5,7,9-10,12H,6,8,11H2,1-3H3
InChIKeyPEQRLXJWIJRQGR-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.50
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 2454565) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID2454565
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCOc1ccc(CCN(C)C(=O)CSc2ncnc3sccc23)cc1OC
InChIInChI=1S/C19H21N3O3S2/c1-22(8-6-13-4-5-15(24-2)16(10-13)25-3)17(23)11-27-19-14-7-9-26-18(14)20-12-21-19/h4-5,7,9-10,12H,6,8,11H2,1-3H3
InChIKeyPEQRLXJWIJRQGR-UHFFFAOYSA-N
XLogP3.50
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (CID 2454565) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is COc1ccc(CCN(C)C(=O)CSc2ncnc3sccc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is PEQRLXJWIJRQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-22(8-6-13-4-5-15(24-2)16(10-13)25-3)17(23)11-27-19-14-7-9-26-18(14)20-12-21-19/h4-5,7,9-10,12H,6,8,11H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 403.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is sourced from PubChem (CID 2454565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).