tert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate

C18H19ClN2O3S — CID 154681149

IUPACtert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
SMILESCc1csc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C18H19ClN2O3S/c1-11-10-25-16-13(8-14(19)20-15(11)16)21(9-12-6-5-7-23-12)17(22)24-18(2,3)4/h5-8,10H,9H2,1-4H3
InChIKeyVUABABLTXLZYLP-UHFFFAOYSA-N
MW378.88 g/mol
LogP5.79
Rot. Bonds3

About tert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate

tert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate (PubChem CID 154681149) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
PubChem CID154681149
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Nametert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
SMILESCc1csc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C18H19ClN2O3S/c1-11-10-25-16-13(8-14(19)20-15(11)16)21(9-12-6-5-7-23-12)17(22)24-18(2,3)4/h5-8,10H,9H2,1-4H3
InChIKeyVUABABLTXLZYLP-UHFFFAOYSA-N
XLogP5.79
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate (CID 154681149) is tert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate is Cc1csc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc12.
What is the InChIKey of tert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate?
The InChIKey is VUABABLTXLZYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-11-10-25-16-13(8-14(19)20-15(11)16)21(9-12-6-5-7-23-12)17(22)24-18(2,3)4/h5-8,10H,9H2,1-4H3.
What are the key properties of tert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate?
tert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate has a molecular weight of 378.88 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate is sourced from PubChem (CID 154681149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).