1-benzothiophen-3-yl-[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]carbamic acid

C26H28N2O7S — CID 87924946

IUPAC1-benzothiophen-3-yl-[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]carbamic acid
SMILESCC1C(=O)OC2CC3(C)OC3C(N(C(=O)O)c3csc4ccccc34)C(N(C)C)C3=CC(OC3=O)C21
InChIInChI=1S/C26H28N2O7S/c1-12-19-16-9-14(24(30)33-16)20(27(3)4)21(22-26(2,35-22)10-17(19)34-23(12)29)28(25(31)32)15-11-36-18-8-6-5-7-13(15)18/h5-9,11-12,16-17,19-22H,10H2,1-4H3,(H,31,32)
InChIKeyPHHZFXJAXBEHQF-UHFFFAOYSA-N
MW512.58 g/mol
LogP3.28
Rot. Bonds3

About 1-benzothiophen-3-yl-[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]carbamic acid

1-benzothiophen-3-yl-[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]carbamic acid (PubChem CID 87924946) has the molecular formula C26H28N2O7S and a molecular weight of 512.58 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-[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]carbamic acid.

Molecular Properties

Compound Name1-benzothiophen-3-yl-[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]carbamic acid
PubChem CID87924946
Molecular FormulaC26H28N2O7S
Molecular Weight512.58 g/mol
Exact Mass512.16
IUPAC Name1-benzothiophen-3-yl-[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]carbamic acid
SMILESCC1C(=O)OC2CC3(C)OC3C(N(C(=O)O)c3csc4ccccc34)C(N(C)C)C3=CC(OC3=O)C21
InChIInChI=1S/C26H28N2O7S/c1-12-19-16-9-14(24(30)33-16)20(27(3)4)21(22-26(2,35-22)10-17(19)34-23(12)29)28(25(31)32)15-11-36-18-8-6-5-7-13(15)18/h5-9,11-12,16-17,19-22H,10H2,1-4H3,(H,31,32)
InChIKeyPHHZFXJAXBEHQF-UHFFFAOYSA-N
XLogP3.28
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-benzothiophen-3-yl-[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]carbamic acid with MolForge

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Related Compounds

[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
[(1R,2R,6S,8S,10S,11R,12S)-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] N-thiophen-2-ylcarbamate
CID 10161796
[(1R,2R,6S,8S,10S,11R,12S)-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] heptanoate
CID 10275637
[(1R,2R,6S,8S,10S,11R,12S)-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] N-(4-tert-butylphenyl)carbamate
CID 10207819
[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
11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
CID 73207834
12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
CID 91139094
(1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
CID 15967082
3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117042928
(2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
CID 162837504
(2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
CID 92961923
(1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione
CID 162907634

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-[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]carbamic acid?
The IUPAC name of 1-benzothiophen-3-yl-[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]carbamic acid (CID 87924946) is 1-benzothiophen-3-yl-[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]carbamic acid.
What is the SMILES notation for 1-benzothiophen-3-yl-[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]carbamic acid?
The canonical SMILES for 1-benzothiophen-3-yl-[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]carbamic acid is CC1C(=O)OC2CC3(C)OC3C(N(C(=O)O)c3csc4ccccc34)C(N(C)C)C3=CC(OC3=O)C21.
What is the InChIKey of 1-benzothiophen-3-yl-[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]carbamic acid?
The InChIKey is PHHZFXJAXBEHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7S/c1-12-19-16-9-14(24(30)33-16)20(27(3)4)21(22-26(2,35-22)10-17(19)34-23(12)29)28(25(31)32)15-11-36-18-8-6-5-7-13(15)18/h5-9,11-12,16-17,19-22H,10H2,1-4H3,(H,31,32).
What are the key properties of 1-benzothiophen-3-yl-[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]carbamic acid?
1-benzothiophen-3-yl-[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]carbamic acid has a molecular weight of 512.58 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-[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]carbamic acid is sourced from PubChem (CID 87924946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).