N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

C19H21N3O4S2 — CID 33336362

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2C)cc1OC
InChIInChI=1S/C19H21N3O4S2/c1-22-18(24)17-13(7-9-27-17)21-19(22)28-11-16(23)20-8-6-12-4-5-14(25-2)15(10-12)26-3/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,20,23)
InChIKeyJFCIZDIOTLPSFH-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.46
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 33336362) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID33336362
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2C)cc1OC
InChIInChI=1S/C19H21N3O4S2/c1-22-18(24)17-13(7-9-27-17)21-19(22)28-11-16(23)20-8-6-12-4-5-14(25-2)15(10-12)26-3/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,20,23)
InChIKeyJFCIZDIOTLPSFH-UHFFFAOYSA-N
XLogP2.46
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 3262699
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 45499345
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922333
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3242940
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486494
N-(4-methoxyphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33335871
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 46666436
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]propanamide
CID 6616232
2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 30398563
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 6619845
N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46661021
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7196821

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (CID 33336362) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is JFCIZDIOTLPSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-22-18(24)17-13(7-9-27-17)21-19(22)28-11-16(23)20-8-6-12-4-5-14(25-2)15(10-12)26-3/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,20,23).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 419.53 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 33336362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).