N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide

C66H95N3O9S — CID 102499810

IUPACN-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide
SMILESCCCCCCCCCCCCOc1cc(C(=O)NCCNC(=S)Nc2cccc3c2C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C66H95N3O9S/c1-4-7-10-13-16-19-22-25-28-31-43-74-59-46-50(47-60(75-44-32-29-26-23-20-17-14-11-8-5-2)62(59)76-45-33-30-27-24-21-18-15-12-9-6-3)63(72)67-41-42-68-65(79)69-56-36-34-35-55-61(56)64(73)78-66(55)53-39-37-51(70)48-57(53)77-58-49-52(71)38-40-54(58)66/h34-40,46-49,70-71H,4-33,41-45H2,1-3H3,(H,67,72)(H2,68,69,79)
InChIKeyLWWOSMJSFAOPAD-UHFFFAOYSA-N
MW1106.56 g/mol
LogP17.28
Rot. Bonds41

About N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide

N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide (PubChem CID 102499810) has the molecular formula C66H95N3O9S and a molecular weight of 1106.56 g/mol. Its IUPAC name is N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide.

Molecular Properties

Compound NameN-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide
PubChem CID102499810
Molecular FormulaC66H95N3O9S
Molecular Weight1106.56 g/mol
Exact Mass1105.68
IUPAC NameN-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide
SMILESCCCCCCCCCCCCOc1cc(C(=O)NCCNC(=S)Nc2cccc3c2C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C66H95N3O9S/c1-4-7-10-13-16-19-22-25-28-31-43-74-59-46-50(47-60(75-44-32-29-26-23-20-17-14-11-8-5-2)62(59)76-45-33-30-27-24-21-18-15-12-9-6-3)63(72)67-41-42-68-65(79)69-56-36-34-35-55-61(56)64(73)78-66(55)53-39-37-51(70)48-57(53)77-58-49-52(71)38-40-54(58)66/h34-40,46-49,70-71H,4-33,41-45H2,1-3H3,(H,67,72)(H2,68,69,79)
InChIKeyLWWOSMJSFAOPAD-UHFFFAOYSA-N
XLogP17.28
TPSA156.84 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.56
LogP ≤ 517.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide
CID 22098048
4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 173156043
3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
CID 102473799
hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate
CID 175048921
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea
CID 3037688
bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate
CID 102587410
N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide
CID 102351559
7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18961660
3',6'-dihydroxy-7-(methoxymethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154937336
1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea
CID 101135693
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide
CID 102110736

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide?
The IUPAC name of N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide (CID 102499810) is N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide.
What is the SMILES notation for N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide?
The canonical SMILES for N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide is CCCCCCCCCCCCOc1cc(C(=O)NCCNC(=S)Nc2cccc3c2C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide?
The InChIKey is LWWOSMJSFAOPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H95N3O9S/c1-4-7-10-13-16-19-22-25-28-31-43-74-59-46-50(47-60(75-44-32-29-26-23-20-17-14-11-8-5-2)62(59)76-45-33-30-27-24-21-18-15-12-9-6-3)63(72)67-41-42-68-65(79)69-56-36-34-35-55-61(56)64(73)78-66(55)53-39-37-51(70)48-57(53)77-58-49-52(71)38-40-54(58)66/h34-40,46-49,70-71H,4-33,41-45H2,1-3H3,(H,67,72)(H2,68,69,79).
What are the key properties of N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide?
N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide has a molecular weight of 1106.56 g/mol, XLogP of 17.28, 41 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide is sourced from PubChem (CID 102499810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).