4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid

C20H20N4O3S — CID 119168660

IUPAC4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)C2CCCN2c2ncnc3sccc23)cc1
InChIInChI=1S/C20H20N4O3S/c25-18(21-9-7-13-3-5-14(6-4-13)20(26)27)16-2-1-10-24(16)17-15-8-11-28-19(15)23-12-22-17/h3-6,8,11-12,16H,1-2,7,9-10H2,(H,21,25)(H,26,27)
InChIKeyPXGBAJNZNMYIHJ-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.72
Rot. Bonds6

About 4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid

4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 119168660) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID119168660
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)C2CCCN2c2ncnc3sccc23)cc1
InChIInChI=1S/C20H20N4O3S/c25-18(21-9-7-13-3-5-14(6-4-13)20(26)27)16-2-1-10-24(16)17-15-8-11-28-19(15)23-12-22-17/h3-6,8,11-12,16H,1-2,7,9-10H2,(H,21,25)(H,26,27)
InChIKeyPXGBAJNZNMYIHJ-UHFFFAOYSA-N
XLogP2.72
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid (CID 119168660) is 4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)C2CCCN2c2ncnc3sccc23)cc1.
What is the InChIKey of 4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is PXGBAJNZNMYIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-18(21-9-7-13-3-5-14(6-4-13)20(26)27)16-2-1-10-24(16)17-15-8-11-28-19(15)23-12-22-17/h3-6,8,11-12,16H,1-2,7,9-10H2,(H,21,25)(H,26,27).
What are the key properties of 4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid?
4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 396.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 119168660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).