methyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

C24H27F3N4O3S2 — CID 71083288

IUPACmethyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCCc1cc2c(N(CC)CCN(C)C(=O)c3cccc(C(F)(F)F)c3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C24H27F3N4O3S2/c1-5-17-13-18-20(28-23(29-21(18)36-17)35-14-19(32)34-4)31(6-2)11-10-30(3)22(33)15-8-7-9-16(12-15)24(25,26)27/h7-9,12-13H,5-6,10-11,14H2,1-4H3
InChIKeyRWXBVSHVNBLIFW-UHFFFAOYSA-N
MW540.63 g/mol
LogP5.14
Rot. Bonds10

About methyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

methyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (PubChem CID 71083288) has the molecular formula C24H27F3N4O3S2 and a molecular weight of 540.63 g/mol. Its IUPAC name is methyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
PubChem CID71083288
Molecular FormulaC24H27F3N4O3S2
Molecular Weight540.63 g/mol
Exact Mass540.15
IUPAC Namemethyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCCc1cc2c(N(CC)CCN(C)C(=O)c3cccc(C(F)(F)F)c3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C24H27F3N4O3S2/c1-5-17-13-18-20(28-23(29-21(18)36-17)35-14-19(32)34-4)31(6-2)11-10-30(3)22(33)15-8-7-9-16(12-15)24(25,26)27/h7-9,12-13H,5-6,10-11,14H2,1-4H3
InChIKeyRWXBVSHVNBLIFW-UHFFFAOYSA-N
XLogP5.14
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[6-ethyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763730
methyl 2-[ethyl-[3-(trifluoromethyl)benzoyl]amino]acetate
CID 61383269
methyl 3-[ethyl-[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 61011016
ethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 143295685
methyl 2-[4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763737
2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 69161209
methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763727
methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate
CID 59763802
methyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763751
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 42695653
methyl 2-[[propyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197462
methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate
CID 55884354

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (CID 71083288) is methyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is CCc1cc2c(N(CC)CCN(C)C(=O)c3cccc(C(F)(F)F)c3)nc(SCC(=O)OC)nc2s1.
What is the InChIKey of methyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is RWXBVSHVNBLIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3S2/c1-5-17-13-18-20(28-23(29-21(18)36-17)35-14-19(32)34-4)31(6-2)11-10-30(3)22(33)15-8-7-9-16(12-15)24(25,26)27/h7-9,12-13H,5-6,10-11,14H2,1-4H3.
What are the key properties of methyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
methyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 540.63 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-ethyl-4-[ethyl-[2-[methyl-[3-(trifluoromethyl)benzoyl]amino]ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 71083288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).