2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid

C22H22ClNO4S — CID 170173316

IUPAC2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid
SMILESC/C=C/C=C/C(=O)Oc1cc2c(s1)CCN(C(C)(C(=O)O)c1ccccc1Cl)C2
InChIInChI=1S/C22H22ClNO4S/c1-3-4-5-10-19(25)28-20-13-15-14-24(12-11-18(15)29-20)22(2,21(26)27)16-8-6-7-9-17(16)23/h3-10,13H,11-12,14H2,1-2H3,(H,26,27)/b4-3+,10-5+
InChIKeyDRKQAKMABLSBNL-COBAKMAKSA-N
MW431.94 g/mol
LogP4.80
Rot. Bonds6

About 2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid

2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid (PubChem CID 170173316) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid
PubChem CID170173316
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC Name2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid
SMILESC/C=C/C=C/C(=O)Oc1cc2c(s1)CCN(C(C)(C(=O)O)c1ccccc1Cl)C2
InChIInChI=1S/C22H22ClNO4S/c1-3-4-5-10-19(25)28-20-13-15-14-24(12-11-18(15)29-20)22(2,21(26)27)16-8-6-7-9-17(16)23/h3-10,13H,11-12,14H2,1-2H3,(H,26,27)/b4-3+,10-5+
InChIKeyDRKQAKMABLSBNL-COBAKMAKSA-N
XLogP4.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid?
The IUPAC name of 2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid (CID 170173316) is 2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid?
The canonical SMILES for 2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid is C/C=C/C=C/C(=O)Oc1cc2c(s1)CCN(C(C)(C(=O)O)c1ccccc1Cl)C2.
What is the InChIKey of 2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid?
The InChIKey is DRKQAKMABLSBNL-COBAKMAKSA-N. The full InChI is InChI=1S/C22H22ClNO4S/c1-3-4-5-10-19(25)28-20-13-15-14-24(12-11-18(15)29-20)22(2,21(26)27)16-8-6-7-9-17(16)23/h3-10,13H,11-12,14H2,1-2H3,(H,26,27)/b4-3+,10-5+.
What are the key properties of 2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid?
2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid has a molecular weight of 431.94 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 170173316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).