4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol

C23H22N4O3S — CID 153350898

IUPAC4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol
SMILESCO.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC=O)nc3sccc23)c1
InChIInChI=1S/C22H18N4O2S.CH4O/c23-13-14-4-3-6-16(12-14)19-17-9-11-29-22(17)26-20(25-19)21(28)24-18-7-2-1-5-15(18)8-10-27;1-2/h1-7,9-12H,8,13,23H2,(H,24,28);2H,1H3
InChIKeyDWOFCLAZTARNEH-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.42
Rot. Bonds6

About 4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol

4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol (PubChem CID 153350898) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol.

Molecular Properties

Compound Name4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol
PubChem CID153350898
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol
SMILESCO.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC=O)nc3sccc23)c1
InChIInChI=1S/C22H18N4O2S.CH4O/c23-13-14-4-3-6-16(12-14)19-17-9-11-29-22(17)26-20(25-19)21(28)24-18-7-2-1-5-15(18)8-10-27;1-2/h1-7,9-12H,8,13,23H2,(H,24,28);2H,1H3
InChIKeyDWOFCLAZTARNEH-UHFFFAOYSA-N
XLogP3.42
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol?
The IUPAC name of 4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol (CID 153350898) is 4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol.
What is the SMILES notation for 4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol?
The canonical SMILES for 4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol is CO.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC=O)nc3sccc23)c1.
What is the InChIKey of 4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol?
The InChIKey is DWOFCLAZTARNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S.CH4O/c23-13-14-4-3-6-16(12-14)19-17-9-11-29-22(17)26-20(25-19)21(28)24-18-7-2-1-5-15(18)8-10-27;1-2/h1-7,9-12H,8,13,23H2,(H,24,28);2H,1H3.
What are the key properties of 4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol?
4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol has a molecular weight of 434.52 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol is sourced from PubChem (CID 153350898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).