ethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate

C20H21N3O5S2 — CID 22597653

IUPACethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SC)nc(-c3cccc(OCCOC(C)=O)c3)c2c1N
InChIInChI=1S/C20H21N3O5S2/c1-4-26-19(25)17-15(21)14-16(22-20(29-3)23-18(14)30-17)12-6-5-7-13(10-12)28-9-8-27-11(2)24/h5-7,10H,4,8-9,21H2,1-3H3
InChIKeyVZNUNGLFSZPKAQ-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.78
Rot. Bonds8

About ethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 22597653) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID22597653
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Nameethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SC)nc(-c3cccc(OCCOC(C)=O)c3)c2c1N
InChIInChI=1S/C20H21N3O5S2/c1-4-26-19(25)17-15(21)14-16(22-20(29-3)23-18(14)30-17)12-6-5-7-13(10-12)28-9-8-27-11(2)24/h5-7,10H,4,8-9,21H2,1-3H3
InChIKeyVZNUNGLFSZPKAQ-UHFFFAOYSA-N
XLogP3.78
TPSA113.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3440881
5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 174397532
5-amino-4-(5-ethoxy-3-pyridinyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 69237646
5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 139934869
ethyl 5-amino-4-(3-aminophenyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 69284092
cyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 22597600
5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 69041314
5-amino-N-ethyl-4-(3-methoxyphenyl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 139934875
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
ethyl 3-amino-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 15681722
ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 981016
ethyl 3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 10756767

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate (CID 22597653) is ethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SC)nc(-c3cccc(OCCOC(C)=O)c3)c2c1N.
What is the InChIKey of ethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VZNUNGLFSZPKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-4-26-19(25)17-15(21)14-16(22-20(29-3)23-18(14)30-17)12-6-5-7-13(10-12)28-9-8-27-11(2)24/h5-7,10H,4,8-9,21H2,1-3H3.
What are the key properties of ethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-acetyloxyethoxy)phenyl]-5-amino-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 22597653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).