2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide

C21H21F3N4O2S2 — CID 27773070

IUPAC2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CSc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C21H21F3N4O2S2/c1-4-7-28(8-15(29)27-14-6-5-13(22)18(23)19(14)24)16(30)9-31-20-17-11(2)12(3)32-21(17)26-10-25-20/h5-6,10H,4,7-9H2,1-3H3,(H,27,29)
InChIKeyPMPYEAASLINKBA-UHFFFAOYSA-N
MW482.55 g/mol
LogP4.69
Rot. Bonds8

About 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 27773070) has the molecular formula C21H21F3N4O2S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID27773070
Molecular FormulaC21H21F3N4O2S2
Molecular Weight482.55 g/mol
Exact Mass482.11
IUPAC Name2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CSc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C21H21F3N4O2S2/c1-4-7-28(8-15(29)27-14-6-5-13(22)18(23)19(14)24)16(30)9-31-20-17-11(2)12(3)32-21(17)26-10-25-20/h5-6,10H,4,7-9H2,1-3H3,(H,27,29)
InChIKeyPMPYEAASLINKBA-UHFFFAOYSA-N
XLogP4.69
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 711233
2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24545771
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835
N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1190239
N-(2,6-dimethylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144552
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide
CID 46637408
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 40600154
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7887414
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 134027255
2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 24686582
3,4-dimethyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 112790057
2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylacetamide
CID 24509284

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide (CID 27773070) is 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CSc1ncnc2sc(C)c(C)c12.
What is the InChIKey of 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is PMPYEAASLINKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S2/c1-4-7-28(8-15(29)27-14-6-5-13(22)18(23)19(14)24)16(30)9-31-20-17-11(2)12(3)32-21(17)26-10-25-20/h5-6,10H,4,7-9H2,1-3H3,(H,27,29).
What are the key properties of 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 482.55 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 27773070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).