3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate

C40H38N6O5S2 — CID 58098471

IUPAC3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCNC(=S)Nc1ccc2c(c1)Cc1cc(NC(=S)NCCCOC(=O)Nc3ccc4c(c3)Cc3cc(OC#N)ccc3-4)ccc1-2
InChIInChI=1S/C40H38N6O5S2/c1-24(2)37(47)49-15-3-13-42-38(52)44-29-5-9-33-25(19-29)17-26-20-30(6-10-34(26)33)45-39(53)43-14-4-16-50-40(48)46-31-7-11-35-27(21-31)18-28-22-32(51-23-41)8-12-36(28)35/h5-12,19-22H,1,3-4,13-18H2,2H3,(H,46,48)(H2,42,44,52)(H2,43,45,53)
InChIKeySFGGBUVCJRPOPP-UHFFFAOYSA-N
MW746.91 g/mol
LogP7.41
Rot. Bonds13

About 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate

3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate (PubChem CID 58098471) has the molecular formula C40H38N6O5S2 and a molecular weight of 746.91 g/mol. Its IUPAC name is 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate
PubChem CID58098471
Molecular FormulaC40H38N6O5S2
Molecular Weight746.91 g/mol
Exact Mass746.23
IUPAC Name3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCNC(=S)Nc1ccc2c(c1)Cc1cc(NC(=S)NCCCOC(=O)Nc3ccc4c(c3)Cc3cc(OC#N)ccc3-4)ccc1-2
InChIInChI=1S/C40H38N6O5S2/c1-24(2)37(47)49-15-3-13-42-38(52)44-29-5-9-33-25(19-29)17-26-20-30(6-10-34(26)33)45-39(53)43-14-4-16-50-40(48)46-31-7-11-35-27(21-31)18-28-22-32(51-23-41)8-12-36(28)35/h5-12,19-22H,1,3-4,13-18H2,2H3,(H,46,48)(H2,42,44,52)(H2,43,45,53)
InChIKeySFGGBUVCJRPOPP-UHFFFAOYSA-N
XLogP7.41
TPSA145.77 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 57.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate (CID 58098471) is 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCNC(=S)Nc1ccc2c(c1)Cc1cc(NC(=S)NCCCOC(=O)Nc3ccc4c(c3)Cc3cc(OC#N)ccc3-4)ccc1-2.
What is the InChIKey of 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate?
The InChIKey is SFGGBUVCJRPOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N6O5S2/c1-24(2)37(47)49-15-3-13-42-38(52)44-29-5-9-33-25(19-29)17-26-20-30(6-10-34(26)33)45-39(53)43-14-4-16-50-40(48)46-31-7-11-35-27(21-31)18-28-22-32(51-23-41)8-12-36(28)35/h5-12,19-22H,1,3-4,13-18H2,2H3,(H,46,48)(H2,42,44,52)(H2,43,45,53).
What are the key properties of 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate?
3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate has a molecular weight of 746.91 g/mol, XLogP of 7.41, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 58098471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).