(Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C23H23ClN2O4S2 — CID 15713303

IUPAC(Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(/c1ccc(CCNS(=O)(=O)c2ccc(Cl)s2)cc1)c1cccnc1
InChIInChI=1S/C23H23ClN2O4S2/c24-21-11-12-23(31-21)32(29,30)26-15-13-17-7-9-18(10-8-17)20(5-1-2-6-22(27)28)19-4-3-14-25-16-19/h3-5,7-12,14,16,26H,1-2,6,13,15H2,(H,27,28)/b20-5-
InChIKeyQTNPPYJDULFBBK-SDPNRITHSA-N
MW491.03 g/mol
LogP5.00
Rot. Bonds11

About (Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid

(Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 15713303) has the molecular formula C23H23ClN2O4S2 and a molecular weight of 491.03 g/mol. Its IUPAC name is (Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID15713303
Molecular FormulaC23H23ClN2O4S2
Molecular Weight491.03 g/mol
Exact Mass490.08
IUPAC Name(Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(/c1ccc(CCNS(=O)(=O)c2ccc(Cl)s2)cc1)c1cccnc1
InChIInChI=1S/C23H23ClN2O4S2/c24-21-11-12-23(31-21)32(29,30)26-15-13-17-7-9-18(10-8-17)20(5-1-2-6-22(27)28)19-4-3-14-25-16-19/h3-5,7-12,14,16,26H,1-2,6,13,15H2,(H,27,28)/b20-5-
InChIKeyQTNPPYJDULFBBK-SDPNRITHSA-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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Related Compounds

CID 131717
CID 131717
CID 6436053
CID 6436053
CID 3077003
CID 3077003
CID 10027568
CID 10027568
CID 10321942
CID 10321942
CID 11754506
CID 11754506
CID 19711412
CID 19711412
CID 6537211
CID 6537211
CID 9982645
CID 9982645
CID 10047212
CID 10047212
CID 10072583
CID 10072583
CID 10073256
CID 10073256

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 15713303) is (Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid is O=C(O)CCC/C=C(/c1ccc(CCNS(=O)(=O)c2ccc(Cl)s2)cc1)c1cccnc1.
What is the InChIKey of (Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is QTNPPYJDULFBBK-SDPNRITHSA-N. The full InChI is InChI=1S/C23H23ClN2O4S2/c24-21-11-12-23(31-21)32(29,30)26-15-13-17-7-9-18(10-8-17)20(5-1-2-6-22(27)28)19-4-3-14-25-16-19/h3-5,7-12,14,16,26H,1-2,6,13,15H2,(H,27,28)/b20-5-.
What are the key properties of (Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-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 (Z)-6-[4-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 15713303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).