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

C19H19ClN2O4S — CID 154681148

IUPACbutyl N-(5-chloro-2-formyl-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
SMILESCCCCOC(=O)N(Cc1ccco1)c1cc(Cl)nc2c(C)c(C=O)sc12
InChIInChI=1S/C19H19ClN2O4S/c1-3-4-7-26-19(24)22(10-13-6-5-8-25-13)14-9-16(20)21-17-12(2)15(11-23)27-18(14)17/h5-6,8-9,11H,3-4,7,10H2,1-2H3
InChIKeyBOUBEYYCDRJXNA-UHFFFAOYSA-N
MW406.89 g/mol
LogP5.61
Rot. Bonds7

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

butyl N-(5-chloro-2-formyl-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate (PubChem CID 154681148) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is butyl N-(5-chloro-2-formyl-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate.

Molecular Properties

Compound Namebutyl N-(5-chloro-2-formyl-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
PubChem CID154681148
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Namebutyl N-(5-chloro-2-formyl-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
SMILESCCCCOC(=O)N(Cc1ccco1)c1cc(Cl)nc2c(C)c(C=O)sc12
InChIInChI=1S/C19H19ClN2O4S/c1-3-4-7-26-19(24)22(10-13-6-5-8-25-13)14-9-16(20)21-17-12(2)15(11-23)27-18(14)17/h5-6,8-9,11H,3-4,7,10H2,1-2H3
InChIKeyBOUBEYYCDRJXNA-UHFFFAOYSA-N
XLogP5.61
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-(5-chloro-2-formyl-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate?
The IUPAC name of butyl N-(5-chloro-2-formyl-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate (CID 154681148) is butyl N-(5-chloro-2-formyl-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate.
What is the SMILES notation for butyl N-(5-chloro-2-formyl-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate?
The canonical SMILES for butyl N-(5-chloro-2-formyl-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate is CCCCOC(=O)N(Cc1ccco1)c1cc(Cl)nc2c(C)c(C=O)sc12.
What is the InChIKey of butyl N-(5-chloro-2-formyl-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate?
The InChIKey is BOUBEYYCDRJXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-3-4-7-26-19(24)22(10-13-6-5-8-25-13)14-9-16(20)21-17-12(2)15(11-23)27-18(14)17/h5-6,8-9,11H,3-4,7,10H2,1-2H3.
What are the key properties of butyl N-(5-chloro-2-formyl-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate?
butyl N-(5-chloro-2-formyl-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate has a molecular weight of 406.89 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(5-chloro-2-formyl-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate is sourced from PubChem (CID 154681148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).