1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol

C27H35F2NS — CID 166651546

IUPAC1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol
SMILESC=C/C(F)=C\C(=C/C)C1C=C(C(C)F)C=CC1NC(=C)/C(=C/C1(S)CCCC1)C(=C)C
InChIInChI=1S/C27H35F2NS/c1-7-21(15-23(29)8-2)24-16-22(19(5)28)11-12-26(24)30-20(6)25(18(3)4)17-27(31)13-9-10-14-27/h7-8,11-12,15-17,19,24,26,30-31H,2-3,6,9-10,13-14H2,1,4-5H3/b21-7+,23-15+,25-17+
InChIKeyZTEUAHJHZKCXIL-YYRXLBMBSA-N
MW443.65 g/mol
LogP7.66
Rot. Bonds9

About 1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol

1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol (PubChem CID 166651546) has the molecular formula C27H35F2NS and a molecular weight of 443.65 g/mol. Its IUPAC name is 1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol.

Molecular Properties

Compound Name1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol
PubChem CID166651546
Molecular FormulaC27H35F2NS
Molecular Weight443.65 g/mol
Exact Mass443.25
IUPAC Name1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol
SMILESC=C/C(F)=C\C(=C/C)C1C=C(C(C)F)C=CC1NC(=C)/C(=C/C1(S)CCCC1)C(=C)C
InChIInChI=1S/C27H35F2NS/c1-7-21(15-23(29)8-2)24-16-22(19(5)28)11-12-26(24)30-20(6)25(18(3)4)17-27(31)13-9-10-14-27/h7-8,11-12,15-17,19,24,26,30-31H,2-3,6,9-10,13-14H2,1,4-5H3/b21-7+,23-15+,25-17+
InChIKeyZTEUAHJHZKCXIL-YYRXLBMBSA-N
XLogP7.66
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.65
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol?
The IUPAC name of 1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol (CID 166651546) is 1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol.
What is the SMILES notation for 1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol?
The canonical SMILES for 1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol is C=C/C(F)=C\C(=C/C)C1C=C(C(C)F)C=CC1NC(=C)/C(=C/C1(S)CCCC1)C(=C)C.
What is the InChIKey of 1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol?
The InChIKey is ZTEUAHJHZKCXIL-YYRXLBMBSA-N. The full InChI is InChI=1S/C27H35F2NS/c1-7-21(15-23(29)8-2)24-16-22(19(5)28)11-12-26(24)30-20(6)25(18(3)4)17-27(31)13-9-10-14-27/h7-8,11-12,15-17,19,24,26,30-31H,2-3,6,9-10,13-14H2,1,4-5H3/b21-7+,23-15+,25-17+.
What are the key properties of 1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol?
1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol has a molecular weight of 443.65 g/mol, XLogP of 7.66, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-2-[1-[[4-(1-fluoroethyl)-6-[(2Z,4E)-5-fluorohepta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-yl]amino]ethenyl]-3-methylbuta-1,3-dienyl]cyclopentane-1-thiol is sourced from PubChem (CID 166651546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).