2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid

C22H21F3N4O3S2 — CID 69161209

IUPAC2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)nc(SCC(=O)O)nc2s1
InChIInChI=1S/C22H21F3N4O3S2/c1-2-15-11-16-18(26-21(27-19(16)34-15)33-12-17(30)31)28-7-9-29(10-8-28)20(32)13-3-5-14(6-4-13)22(23,24)25/h3-6,11H,2,7-10,12H2,1H3,(H,30,31)
InChIKeyLFMVMXODKYTJBG-UHFFFAOYSA-N
MW510.56 g/mol
LogP4.41
Rot. Bonds6

About 2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid

2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 69161209) has the molecular formula C22H21F3N4O3S2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
PubChem CID69161209
Molecular FormulaC22H21F3N4O3S2
Molecular Weight510.56 g/mol
Exact Mass510.10
IUPAC Name2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)nc(SCC(=O)O)nc2s1
InChIInChI=1S/C22H21F3N4O3S2/c1-2-15-11-16-18(26-21(27-19(16)34-15)33-12-17(30)31)28-7-9-29(10-8-28)20(32)13-3-5-14(6-4-13)22(23,24)25/h3-6,11H,2,7-10,12H2,1H3,(H,30,31)
InChIKeyLFMVMXODKYTJBG-UHFFFAOYSA-N
XLogP4.41
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid 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

2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 69162362
methyl 2-[6-ethyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763730
methyl 2-[6-ethyl-4-[4-(4-methylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763774
methyl 2-[4-[4-(4-carbamoylbenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763760
methyl 2-[6-ethyl-4-[4-(quinoxaline-6-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763770
2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 87717984
methyl 2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763751
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-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 59763718
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
[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 39073313

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (CID 69161209) is 2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is CCc1cc2c(N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)nc(SCC(=O)O)nc2s1.
What is the InChIKey of 2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is LFMVMXODKYTJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S2/c1-2-15-11-16-18(26-21(27-19(16)34-15)33-12-17(30)31)28-7-9-29(10-8-28)20(32)13-3-5-14(6-4-13)22(23,24)25/h3-6,11H,2,7-10,12H2,1H3,(H,30,31).
What are the key properties of 2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 510.56 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 69161209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).