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

C22H18N4O3S — CID 139559987

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3sccc23)c1
InChIInChI=1S/C22H18N4O3S/c23-12-13-4-3-6-15(10-13)19-16-8-9-30-22(16)26-20(25-19)21(29)24-17-7-2-1-5-14(17)11-18(27)28/h1-10H,11-12,23H2,(H,24,29)(H,27,28)
InChIKeyBFUBRQZKPVKQND-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.70
Rot. Bonds6

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

2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid (PubChem CID 139559987) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
PubChem CID139559987
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3sccc23)c1
InChIInChI=1S/C22H18N4O3S/c23-12-13-4-3-6-15(10-13)19-16-8-9-30-22(16)26-20(25-19)21(29)24-17-7-2-1-5-14(17)11-18(27)28/h1-10H,11-12,23H2,(H,24,29)(H,27,28)
InChIKeyBFUBRQZKPVKQND-UHFFFAOYSA-N
XLogP3.70
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid (CID 139559987) is 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3sccc23)c1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The InChIKey is BFUBRQZKPVKQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c23-12-13-4-3-6-15(10-13)19-16-8-9-30-22(16)26-20(25-19)21(29)24-17-7-2-1-5-14(17)11-18(27)28/h1-10H,11-12,23H2,(H,24,29)(H,27,28).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid has a molecular weight of 418.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139559987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).