tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H21ClN2O4S — CID 172542592

IUPACtert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1csc2nc(Cl)ccc12
InChIInChI=1S/C17H21ClN2O4S/c1-16(2,3)23-14(21)20(15(22)24-17(4,5)6)11-9-25-13-10(11)7-8-12(18)19-13/h7-9H,1-6H3
InChIKeyZAGKVMPUZNCWQO-UHFFFAOYSA-N
MW384.89 g/mol
LogP5.63
Rot. Bonds1

About tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 172542592) has the molecular formula C17H21ClN2O4S and a molecular weight of 384.89 g/mol. Its IUPAC name is tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID172542592
Molecular FormulaC17H21ClN2O4S
Molecular Weight384.89 g/mol
Exact Mass384.09
IUPAC Nametert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1csc2nc(Cl)ccc12
InChIInChI=1S/C17H21ClN2O4S/c1-16(2,3)23-14(21)20(15(22)24-17(4,5)6)11-9-25-13-10(11)7-8-12(18)19-13/h7-9H,1-6H3
InChIKeyZAGKVMPUZNCWQO-UHFFFAOYSA-N
XLogP5.63
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176774464
tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 118010769
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910
tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 163250780
tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)
CID 177207292
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
tert-butyl N-(6-chloro-2-pyridinyl)-N-(1-hydroxypropan-2-yl)carbamate
CID 87687103
(6-chloro-3-methoxypyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 170328874
tert-butyl N-(6-chloro-4-methyl-3-pyridinyl)-N-ethylcarbamate
CID 165411532

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 172542592) is tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1csc2nc(Cl)ccc12.
What is the InChIKey of tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZAGKVMPUZNCWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4S/c1-16(2,3)23-14(21)20(15(22)24-17(4,5)6)11-9-25-13-10(11)7-8-12(18)19-13/h7-9H,1-6H3.
What are the key properties of tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 384.89 g/mol, XLogP of 5.63, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 172542592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).