methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate

C22H18BrN3O2S — CID 21012251

IUPACmethyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCCc1sc2ncnc(Nc3ccc(C(=O)OC)cc3)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C22H18BrN3O2S/c1-3-17-18(13-4-8-15(23)9-5-13)19-20(24-12-25-21(19)29-17)26-16-10-6-14(7-11-16)22(27)28-2/h4-12H,3H2,1-2H3,(H,24,25,26)
InChIKeyPZZGYEMLNCQRLF-UHFFFAOYSA-N
MW468.38 g/mol
LogP6.21
Rot. Bonds5

About methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate

methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 21012251) has the molecular formula C22H18BrN3O2S and a molecular weight of 468.38 g/mol. Its IUPAC name is methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
PubChem CID21012251
Molecular FormulaC22H18BrN3O2S
Molecular Weight468.38 g/mol
Exact Mass467.03
IUPAC Namemethyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCCc1sc2ncnc(Nc3ccc(C(=O)OC)cc3)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C22H18BrN3O2S/c1-3-17-18(13-4-8-15(23)9-5-13)19-20(24-12-25-21(19)29-17)26-16-10-6-14(7-11-16)22(27)28-2/h4-12H,3H2,1-2H3,(H,24,25,26)
InChIKeyPZZGYEMLNCQRLF-UHFFFAOYSA-N
XLogP6.21
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

5-(4-bromophenyl)-N-(3,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 21009866
4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 21009309
5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21011976
methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012237
1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
CID 21009524
5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012353
5-(4-bromophenyl)-6-ethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 84555580
5-(4-bromophenyl)-6-ethyl-N-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-amine
CID 84550310
5-(4-bromophenyl)-6-ethyl-N-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 84550311
3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
CID 84555575
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate (CID 21012251) is methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate is CCc1sc2ncnc(Nc3ccc(C(=O)OC)cc3)c2c1-c1ccc(Br)cc1.
What is the InChIKey of methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is PZZGYEMLNCQRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2S/c1-3-17-18(13-4-8-15(23)9-5-13)19-20(24-12-25-21(19)29-17)26-16-10-6-14(7-11-16)22(27)28-2/h4-12H,3H2,1-2H3,(H,24,25,26).
What are the key properties of methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 468.38 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 21012251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).