methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C20H20ClN3O3S2 — CID 2475625

IUPACmethyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(SCC(=O)NCCc3ccc(Cl)cc3)c2c1C
InChIInChI=1S/C20H20ClN3O3S2/c1-11-16-18(23-12(2)24-19(16)29-17(11)20(26)27-3)28-10-15(25)22-9-8-13-4-6-14(21)7-5-13/h4-7H,8-10H2,1-3H3,(H,22,25)
InChIKeyDVIZQQDIVZUDRU-UHFFFAOYSA-N
MW449.99 g/mol
LogP4.20
Rot. Bonds7

About methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2475625) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2475625
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC Namemethyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(SCC(=O)NCCc3ccc(Cl)cc3)c2c1C
InChIInChI=1S/C20H20ClN3O3S2/c1-11-16-18(23-12(2)24-19(16)29-17(11)20(26)27-3)28-10-15(25)22-9-8-13-4-6-14(21)7-5-13/h4-7H,8-10H2,1-3H3,(H,22,25)
InChIKeyDVIZQQDIVZUDRU-UHFFFAOYSA-N
XLogP4.20
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 982912
methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2403813
methyl 4-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2425229
methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2425228
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362780
(4-chlorophenyl)methyl 2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55522061
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 33229890
methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 7680314
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4060181
methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602593
N-[2-(4-chlorophenyl)ethyl]-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999443
N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 78902505

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 2475625) is methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(SCC(=O)NCCc3ccc(Cl)cc3)c2c1C.
What is the InChIKey of methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DVIZQQDIVZUDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c1-11-16-18(23-12(2)24-19(16)29-17(11)20(26)27-3)28-10-15(25)22-9-8-13-4-6-14(21)7-5-13/h4-7H,8-10H2,1-3H3,(H,22,25).
What are the key properties of methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 449.99 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2475625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).