[12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate

C26H30N2O7S — CID 87924617

IUPAC[12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate
SMILESCC1C(=O)OC2CC3(C)OC3C(OC(=O)Nc3csc4ccccc34)C(N(C)C)C3CC(OC3=O)C21
InChIInChI=1S/C26H30N2O7S/c1-12-19-16-9-14(24(30)32-16)20(28(3)4)21(22-26(2,35-22)10-17(19)33-23(12)29)34-25(31)27-15-11-36-18-8-6-5-7-13(15)18/h5-8,11-12,14,16-17,19-22H,9-10H2,1-4H3,(H,27,31)
InChIKeyPTFHBVOAZOUCEV-UHFFFAOYSA-N
MW514.60 g/mol
LogP3.42
Rot. Bonds3

About [12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate

[12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate (PubChem CID 87924617) has the molecular formula C26H30N2O7S and a molecular weight of 514.60 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]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate.

Molecular Properties

Compound Name[12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate
PubChem CID87924617
Molecular FormulaC26H30N2O7S
Molecular Weight514.60 g/mol
Exact Mass514.18
IUPAC Name[12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate
SMILESCC1C(=O)OC2CC3(C)OC3C(OC(=O)Nc3csc4ccccc34)C(N(C)C)C3CC(OC3=O)C21
InChIInChI=1S/C26H30N2O7S/c1-12-19-16-9-14(24(30)32-16)20(28(3)4)21(22-26(2,35-22)10-17(19)33-23(12)29)34-25(31)27-15-11-36-18-8-6-5-7-13(15)18/h5-8,11-12,14,16-17,19-22H,9-10H2,1-4H3,(H,27,31)
InChIKeyPTFHBVOAZOUCEV-UHFFFAOYSA-N
XLogP3.42
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate 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]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate?
The IUPAC name of [12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate (CID 87924617) is [12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate.
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]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate?
The canonical SMILES for [12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate is CC1C(=O)OC2CC3(C)OC3C(OC(=O)Nc3csc4ccccc34)C(N(C)C)C3CC(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]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate?
The InChIKey is PTFHBVOAZOUCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O7S/c1-12-19-16-9-14(24(30)32-16)20(28(3)4)21(22-26(2,35-22)10-17(19)33-23(12)29)34-25(31)27-15-11-36-18-8-6-5-7-13(15)18/h5-8,11-12,14,16-17,19-22H,9-10H2,1-4H3,(H,27,31).
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]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate?
[12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate has a molecular weight of 514.60 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 9 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]hexadecan-11-yl] N-(1-benzothiophen-3-yl)carbamate is sourced from PubChem (CID 87924617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).