ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate

C15H12ClN3O2S — CID 11232887

IUPACethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(-c3cccc(Cl)c3)nc(N)nc2s1
InChIInChI=1S/C15H12ClN3O2S/c1-2-21-14(20)11-7-10-12(8-4-3-5-9(16)6-8)18-15(17)19-13(10)22-11/h3-7H,2H2,1H3,(H2,17,18,19)
InChIKeyDVSXVZWMNALDSP-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.77
Rot. Bonds3

About ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 11232887) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID11232887
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Nameethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(-c3cccc(Cl)c3)nc(N)nc2s1
InChIInChI=1S/C15H12ClN3O2S/c1-2-21-14(20)11-7-10-12(8-4-3-5-9(16)6-8)18-15(17)19-13(10)22-11/h3-7H,2H2,1H3,(H2,17,18,19)
InChIKeyDVSXVZWMNALDSP-UHFFFAOYSA-N
XLogP3.77
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519335
ethyl 2-amino-4-(2,4-dichloro-5-hydroxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519282
ethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 167053836
ethyl 2-amino-4-(2-phenylethenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 68595341
ethyl 2-amino-4-(3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519314
ethyl 2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 12603733
ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519167
ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519265
2-amino-N-butan-2-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 59519285
2-amino-4-(2,6-dimethylphenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11359320
ethyl 6-(3-chlorophenyl)-2-ethyl-5-methylpyridine-3-carboxylate
CID 116532839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 11232887) is ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(-c3cccc(Cl)c3)nc(N)nc2s1.
What is the InChIKey of ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DVSXVZWMNALDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c1-2-21-14(20)11-7-10-12(8-4-3-5-9(16)6-8)18-15(17)19-13(10)22-11/h3-7H,2H2,1H3,(H2,17,18,19).
What are the key properties of ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 333.80 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 11232887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).