tert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate

C21H17N3O2S2 — CID 156685618

IUPACtert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate
SMILES[C-]#[N+]c1sccc1-c1c(-c2cncs2)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C21H17N3O2S2/c1-21(2,3)26-20(25)24-15-8-6-5-7-13(15)17(14-9-10-27-19(14)22-4)18(24)16-11-23-12-28-16/h5-12H,1-3H3
InChIKeyLEXRZPWZOXPASL-UHFFFAOYSA-N
MW407.52 g/mol
LogP6.83
Rot. Bonds2

About tert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate

tert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate (PubChem CID 156685618) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is tert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate
PubChem CID156685618
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC Nametert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate
SMILES[C-]#[N+]c1sccc1-c1c(-c2cncs2)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C21H17N3O2S2/c1-21(2,3)26-20(25)24-15-8-6-5-7-13(15)17(14-9-10-27-19(14)22-4)18(24)16-11-23-12-28-16/h5-12H,1-3H3
InChIKeyLEXRZPWZOXPASL-UHFFFAOYSA-N
XLogP6.83
TPSA48.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate
CID 139203365
tert-butyl 1-methyl-3-oxo-1H-furo[3,4-b]indole-4-carboxylate
CID 102142991
tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 141375007
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 3-prop-1-en-2-yl-2-trimethylsilyloxyindole-1-carboxylate
CID 102225154
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole
CID 156685635
tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate
CID 57331951
tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate
CID 178040968
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl 2-thiophen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 135061190

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate (CID 156685618) is tert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate is [C-]#[N+]c1sccc1-c1c(-c2cncs2)n(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate?
The InChIKey is LEXRZPWZOXPASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-21(2,3)26-20(25)24-15-8-6-5-7-13(15)17(14-9-10-27-19(14)22-4)18(24)16-11-23-12-28-16/h5-12H,1-3H3.
What are the key properties of tert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate?
tert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate has a molecular weight of 407.52 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate is sourced from PubChem (CID 156685618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).