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

C18H20N4O2S2 — CID 34646786

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCN(C)c1ccc(CNC(=O)CSc2nc3sccc3c(=O)n2C)cc1
InChIInChI=1S/C18H20N4O2S2/c1-21(2)13-6-4-12(5-7-13)10-19-15(23)11-26-18-20-16-14(8-9-25-16)17(24)22(18)3/h4-9H,10-11H2,1-3H3,(H,19,23)
InChIKeyYHKKWSOMHXFKRA-UHFFFAOYSA-N
MW388.52 g/mol
LogP2.47
Rot. Bonds6

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

N-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 34646786) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID34646786
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCN(C)c1ccc(CNC(=O)CSc2nc3sccc3c(=O)n2C)cc1
InChIInChI=1S/C18H20N4O2S2/c1-21(2)13-6-4-12(5-7-13)10-19-15(23)11-26-18-20-16-14(8-9-25-16)17(24)22(18)3/h4-9H,10-11H2,1-3H3,(H,19,23)
InChIKeyYHKKWSOMHXFKRA-UHFFFAOYSA-N
XLogP2.47
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34646802
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 51215600
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772690
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 35790783
N-(4-bromophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772686
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 31188837
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 35772750
N-(2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772809
N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 42794291
4-chloro-N'-[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]benzohydrazide
CID 35790709
N-(3-methyl-1,2-oxazol-5-yl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 30173583
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 39803644

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 34646786) is N-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is CN(C)c1ccc(CNC(=O)CSc2nc3sccc3c(=O)n2C)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is YHKKWSOMHXFKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-21(2)13-6-4-12(5-7-13)10-19-15(23)11-26-18-20-16-14(8-9-25-16)17(24)22(18)3/h4-9H,10-11H2,1-3H3,(H,19,23).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 388.52 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 34646786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).