3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid

C19H20N2O4S — CID 21465966

IUPAC3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)cc1
InChIInChI=1S/C19H20N2O4S/c22-15(13-4-1-12(2-5-13)3-6-18(23)24)11-21-19(25)17-9-14-10-20-8-7-16(14)26-17/h1-2,4-5,9,20H,3,6-8,10-11H2,(H,21,25)(H,23,24)
InChIKeySRKXLVMNUOFNDF-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.02
Rot. Bonds7

About 3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid

3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid (PubChem CID 21465966) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid
PubChem CID21465966
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)cc1
InChIInChI=1S/C19H20N2O4S/c22-15(13-4-1-12(2-5-13)3-6-18(23)24)11-21-19(25)17-9-14-10-20-8-7-16(14)26-17/h1-2,4-5,9,20H,3,6-8,10-11H2,(H,21,25)(H,23,24)
InChIKeySRKXLVMNUOFNDF-UHFFFAOYSA-N
XLogP2.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid (CID 21465966) is 3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid is O=C(O)CCc1ccc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)cc1.
What is the InChIKey of 3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid?
The InChIKey is SRKXLVMNUOFNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c22-15(13-4-1-12(2-5-13)3-6-18(23)24)11-21-19(25)17-9-14-10-20-8-7-16(14)26-17/h1-2,4-5,9,20H,3,6-8,10-11H2,(H,21,25)(H,23,24).
What are the key properties of 3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid?
3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid has a molecular weight of 372.45 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenyl]propanoic acid is sourced from PubChem (CID 21465966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).