N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

C19H21N3O2S2 — CID 46661021

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccc(C(C)NC(=O)CSc2nc3ccsc3c(=O)n2C)cc1C
InChIInChI=1S/C19H21N3O2S2/c1-11-5-6-14(9-12(11)2)13(3)20-16(23)10-26-19-21-15-7-8-25-17(15)18(24)22(19)4/h5-9,13H,10H2,1-4H3,(H,20,23)
InChIKeyIIXXCALLAZCBFJ-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.58
Rot. Bonds5

About N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 46661021) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID46661021
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccc(C(C)NC(=O)CSc2nc3ccsc3c(=O)n2C)cc1C
InChIInChI=1S/C19H21N3O2S2/c1-11-5-6-14(9-12(11)2)13(3)20-16(23)10-26-19-21-15-7-8-25-17(15)18(24)22(19)4/h5-9,13H,10H2,1-4H3,(H,20,23)
InChIKeyIIXXCALLAZCBFJ-UHFFFAOYSA-N
XLogP3.58
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 17418807
2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 46923803
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 55460057
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 46661227
N-[1-(3,4-dimethylphenyl)ethyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46661799
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 46567746
N-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33336502
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 39072332
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 46666436
N-(3-acetamidophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33337236
N-(2-chloro-4-methylphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33336073
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33336362

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (CID 46661021) is N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is Cc1ccc(C(C)NC(=O)CSc2nc3ccsc3c(=O)n2C)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is IIXXCALLAZCBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-11-5-6-14(9-12(11)2)13(3)20-16(23)10-26-19-21-15-7-8-25-17(15)18(24)22(19)4/h5-9,13H,10H2,1-4H3,(H,20,23).
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 387.53 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 46661021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).