(E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid

C23H23ClN2O4S2 — CID 15057020

IUPAC(E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(\c1cccnc1)c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C23H23ClN2O4S2/c24-18-7-10-20(11-8-18)32(29,30)26-15-13-19-9-12-22(31-19)21(5-1-2-6-23(27)28)17-4-3-14-25-16-17/h3-5,7-12,14,16,26H,1-2,6,13,15H2,(H,27,28)/b21-5+
InChIKeyOHPSKWCRWVLZSB-IGCPIRJNSA-N
MW491.03 g/mol
LogP5.00
Rot. Bonds11

About (E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 15057020) has the molecular formula C23H23ClN2O4S2 and a molecular weight of 491.03 g/mol. Its IUPAC name is (E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID15057020
Molecular FormulaC23H23ClN2O4S2
Molecular Weight491.03 g/mol
Exact Mass490.08
IUPAC Name(E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(\c1cccnc1)c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C23H23ClN2O4S2/c24-18-7-10-20(11-8-18)32(29,30)26-15-13-19-9-12-22(31-19)21(5-1-2-6-23(27)28)17-4-3-14-25-16-17/h3-5,7-12,14,16,26H,1-2,6,13,15H2,(H,27,28)/b21-5+
InChIKeyOHPSKWCRWVLZSB-IGCPIRJNSA-N
XLogP5.00
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid (CID 15057020) is (E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid is O=C(O)CCC/C=C(\c1cccnc1)c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of (E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is OHPSKWCRWVLZSB-IGCPIRJNSA-N. The full InChI is InChI=1S/C23H23ClN2O4S2/c24-18-7-10-20(11-8-18)32(29,30)26-15-13-19-9-12-22(31-19)21(5-1-2-6-23(27)28)17-4-3-14-25-16-17/h3-5,7-12,14,16,26H,1-2,6,13,15H2,(H,27,28)/b21-5+.
What are the key properties of (E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 491.03 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]thiophen-2-yl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 15057020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).