ethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C22H28N4O3S2 — CID 42956226

IUPACethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCC(O)CN(C)C)c2c1C
InChIInChI=1S/C22H28N4O3S2/c1-5-29-22(28)19-14(2)18-20(23-11-15(27)12-26(3)4)24-17(25-21(18)31-19)13-30-16-9-7-6-8-10-16/h6-10,15,27H,5,11-13H2,1-4H3,(H,23,24,25)
InChIKeySLFYKMHVSDYSPD-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.80
Rot. Bonds10

About ethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 42956226) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is ethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID42956226
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC Nameethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCC(O)CN(C)C)c2c1C
InChIInChI=1S/C22H28N4O3S2/c1-5-29-22(28)19-14(2)18-20(23-11-15(27)12-26(3)4)24-17(25-21(18)31-19)13-30-16-9-7-6-8-10-16/h6-10,15,27H,5,11-13H2,1-4H3,(H,23,24,25)
InChIKeySLFYKMHVSDYSPD-UHFFFAOYSA-N
XLogP3.80
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 42956226) is ethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCC(O)CN(C)C)c2c1C.
What is the InChIKey of ethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SLFYKMHVSDYSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-5-29-22(28)19-14(2)18-20(23-11-15(27)12-26(3)4)24-17(25-21(18)31-19)13-30-16-9-7-6-8-10-16/h6-10,15,27H,5,11-13H2,1-4H3,(H,23,24,25).
What are the key properties of ethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 460.63 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 42956226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).