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

C22H26N4O3S2 — CID 31921844

IUPACethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCNC(=O)CNc1nc(CSc2ccccc2)nc2sc(C(=O)OCC)c(C)c12
InChIInChI=1S/C22H26N4O3S2/c1-4-11-23-17(27)12-24-20-18-14(3)19(22(28)29-5-2)31-21(18)26-16(25-20)13-30-15-9-7-6-8-10-15/h6-10H,4-5,11-13H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyBRZKLTIKTHVDGK-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.41
Rot. Bonds10

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

ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 31921844) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID31921844
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Nameethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCNC(=O)CNc1nc(CSc2ccccc2)nc2sc(C(=O)OCC)c(C)c12
InChIInChI=1S/C22H26N4O3S2/c1-4-11-23-17(27)12-24-20-18-14(3)19(22(28)29-5-2)31-21(18)26-16(25-20)13-30-15-9-7-6-8-10-15/h6-10H,4-5,11-13H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyBRZKLTIKTHVDGK-UHFFFAOYSA-N
XLogP4.41
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 31921844) is ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCCNC(=O)CNc1nc(CSc2ccccc2)nc2sc(C(=O)OCC)c(C)c12.
What is the InChIKey of ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BRZKLTIKTHVDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-4-11-23-17(27)12-24-20-18-14(3)19(22(28)29-5-2)31-21(18)26-16(25-20)13-30-15-9-7-6-8-10-15/h6-10H,4-5,11-13H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 458.61 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 31921844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).