N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C22H28N4OS2 — CID 42907187

IUPACN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCCc1ccc(C(CNC(=O)CSc2ncnc3sc(C)c(C)c23)N(C)C)cc1
InChIInChI=1S/C22H28N4OS2/c1-6-16-7-9-17(10-8-16)18(26(4)5)11-23-19(27)12-28-21-20-14(2)15(3)29-22(20)25-13-24-21/h7-10,13,18H,6,11-12H2,1-5H3,(H,23,27)
InChIKeyYIEJVCSURXTTNF-UHFFFAOYSA-N
MW428.63 g/mol
LogP4.38
Rot. Bonds8

About N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 42907187) has the molecular formula C22H28N4OS2 and a molecular weight of 428.63 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID42907187
Molecular FormulaC22H28N4OS2
Molecular Weight428.63 g/mol
Exact Mass428.17
IUPAC NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCCc1ccc(C(CNC(=O)CSc2ncnc3sc(C)c(C)c23)N(C)C)cc1
InChIInChI=1S/C22H28N4OS2/c1-6-16-7-9-17(10-8-16)18(26(4)5)11-23-19(27)12-28-21-20-14(2)15(3)29-22(20)25-13-24-21/h7-10,13,18H,6,11-12H2,1-5H3,(H,23,27)
InChIKeyYIEJVCSURXTTNF-UHFFFAOYSA-N
XLogP4.38
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.63
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 42907187) is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is CCc1ccc(C(CNC(=O)CSc2ncnc3sc(C)c(C)c23)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is YIEJVCSURXTTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS2/c1-6-16-7-9-17(10-8-16)18(26(4)5)11-23-19(27)12-28-21-20-14(2)15(3)29-22(20)25-13-24-21/h7-10,13,18H,6,11-12H2,1-5H3,(H,23,27).
What are the key properties of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 428.63 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 42907187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).