ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate

C24H22N4O3S — CID 139559794

IUPACethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)c2sccc2n1
InChIInChI=1S/C24H22N4O3S/c1-2-31-20(29)13-16-7-3-4-9-18(16)27-24(30)23-26-19-10-11-32-22(19)21(28-23)17-8-5-6-15(12-17)14-25/h3-12H,2,13-14,25H2,1H3,(H,27,30)
InChIKeyKHWGKNLOXKOIBA-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.17
Rot. Bonds7

About ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate

ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate (PubChem CID 139559794) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
PubChem CID139559794
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)c2sccc2n1
InChIInChI=1S/C24H22N4O3S/c1-2-31-20(29)13-16-7-3-4-9-18(16)27-24(30)23-26-19-10-11-32-22(19)21(28-23)17-8-5-6-15(12-17)14-25/h3-12H,2,13-14,25H2,1H3,(H,27,30)
InChIKeyKHWGKNLOXKOIBA-UHFFFAOYSA-N
XLogP4.17
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate (CID 139559794) is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)c2sccc2n1.
What is the InChIKey of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The InChIKey is KHWGKNLOXKOIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-2-31-20(29)13-16-7-3-4-9-18(16)27-24(30)23-26-19-10-11-32-22(19)21(28-23)17-8-5-6-15(12-17)14-25/h3-12H,2,13-14,25H2,1H3,(H,27,30).
What are the key properties of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate has a molecular weight of 446.53 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139559794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).