[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate

C30H35ClN2O6S — CID 162463708

IUPAC[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate
SMILESCC(C)(C(=O)c1ccc(Sc2ccc(C(=O)/C(CC3CCCCC3O)=N/OC(=O)Cl)cc2)cc1)N1CCOCC1
InChIInChI=1S/C30H35ClN2O6S/c1-30(2,33-15-17-38-18-16-33)28(36)21-9-13-24(14-10-21)40-23-11-7-20(8-12-23)27(35)25(32-39-29(31)37)19-22-5-3-4-6-26(22)34/h7-14,22,26,34H,3-6,15-19H2,1-2H3/b32-25+
InChIKeyFCYVLNRNYBQHOJ-WGPBWIAQSA-N
MW587.14 g/mol
LogP5.99
Rot. Bonds10

About [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate

[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate (PubChem CID 162463708) has the molecular formula C30H35ClN2O6S and a molecular weight of 587.14 g/mol. Its IUPAC name is [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate.

Molecular Properties

Compound Name[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate
PubChem CID162463708
Molecular FormulaC30H35ClN2O6S
Molecular Weight587.14 g/mol
Exact Mass586.19
IUPAC Name[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate
SMILESCC(C)(C(=O)c1ccc(Sc2ccc(C(=O)/C(CC3CCCCC3O)=N/OC(=O)Cl)cc2)cc1)N1CCOCC1
InChIInChI=1S/C30H35ClN2O6S/c1-30(2,33-15-17-38-18-16-33)28(36)21-9-13-24(14-10-21)40-23-11-7-20(8-12-23)27(35)25(32-39-29(31)37)19-22-5-3-4-6-26(22)34/h7-14,22,26,34H,3-6,15-19H2,1-2H3/b32-25+
InChIKeyFCYVLNRNYBQHOJ-WGPBWIAQSA-N
XLogP5.99
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.14
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate?
The IUPAC name of [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate (CID 162463708) is [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate.
What is the SMILES notation for [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate?
The canonical SMILES for [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate is CC(C)(C(=O)c1ccc(Sc2ccc(C(=O)/C(CC3CCCCC3O)=N/OC(=O)Cl)cc2)cc1)N1CCOCC1.
What is the InChIKey of [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate?
The InChIKey is FCYVLNRNYBQHOJ-WGPBWIAQSA-N. The full InChI is InChI=1S/C30H35ClN2O6S/c1-30(2,33-15-17-38-18-16-33)28(36)21-9-13-24(14-10-21)40-23-11-7-20(8-12-23)27(35)25(32-39-29(31)37)19-22-5-3-4-6-26(22)34/h7-14,22,26,34H,3-6,15-19H2,1-2H3/b32-25+.
What are the key properties of [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate?
[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate has a molecular weight of 587.14 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate is sourced from PubChem (CID 162463708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).