[12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid

C22H26N2O7S — CID 87924822

IUPAC[12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid
SMILESCC1C(=O)OC2CC3(C)OC3C(N(C(=O)O)c3ccsc3)C(N(C)C)C3=CC(OC3=O)C21
InChIInChI=1S/C22H26N2O7S/c1-10-15-13-7-12(20(26)29-13)16(23(3)4)17(24(21(27)28)11-5-6-32-9-11)18-22(2,31-18)8-14(15)30-19(10)25/h5-7,9-10,13-18H,8H2,1-4H3,(H,27,28)
InChIKeyLFOLANHPYLKEST-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.12
Rot. Bonds3

About [12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid

[12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid (PubChem CID 87924822) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is [12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid.

Molecular Properties

Compound Name[12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid
PubChem CID87924822
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name[12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid
SMILESCC1C(=O)OC2CC3(C)OC3C(N(C(=O)O)c3ccsc3)C(N(C)C)C3=CC(OC3=O)C21
InChIInChI=1S/C22H26N2O7S/c1-10-15-13-7-12(20(26)29-13)16(23(3)4)17(24(21(27)28)11-5-6-32-9-11)18-22(2,31-18)8-14(15)30-19(10)25/h5-7,9-10,13-18H,8H2,1-4H3,(H,27,28)
InChIKeyLFOLANHPYLKEST-UHFFFAOYSA-N
XLogP2.12
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid?
The IUPAC name of [12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid (CID 87924822) is [12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid.
What is the SMILES notation for [12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid?
The canonical SMILES for [12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid is CC1C(=O)OC2CC3(C)OC3C(N(C(=O)O)c3ccsc3)C(N(C)C)C3=CC(OC3=O)C21.
What is the InChIKey of [12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid?
The InChIKey is LFOLANHPYLKEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-10-15-13-7-12(20(26)29-13)16(23(3)4)17(24(21(27)28)11-5-6-32-9-11)18-22(2,31-18)8-14(15)30-19(10)25/h5-7,9-10,13-18H,8H2,1-4H3,(H,27,28).
What are the key properties of [12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid?
[12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid has a molecular weight of 462.52 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid is sourced from PubChem (CID 87924822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).