tert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate

C27H30N2O4S — CID 67448637

IUPACtert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate
SMILESCOc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(N(CC(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H30N2O4S/c1-16(2)15-29(26(31)33-27(3,4)5)18-9-7-17(8-10-18)22-21(32-6)12-11-20-23(22)19-13-14-34-24(19)25(30)28-20/h7-14,16H,15H2,1-6H3,(H,28,30)
InChIKeyKPYVNVUOANHBDY-UHFFFAOYSA-N
MW478.61 g/mol
LogP6.82
Rot. Bonds5

About tert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate

tert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate (PubChem CID 67448637) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is tert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate
PubChem CID67448637
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Nametert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate
SMILESCOc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(N(CC(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H30N2O4S/c1-16(2)15-29(26(31)33-27(3,4)5)18-9-7-17(8-10-18)22-21(32-6)12-11-20-23(22)19-13-14-34-24(19)25(30)28-20/h7-14,16H,15H2,1-6H3,(H,28,30)
InChIKeyKPYVNVUOANHBDY-UHFFFAOYSA-N
XLogP6.82
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate?
The IUPAC name of tert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate (CID 67448637) is tert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate is COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(N(CC(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate?
The InChIKey is KPYVNVUOANHBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-16(2)15-29(26(31)33-27(3,4)5)18-9-7-17(8-10-18)22-21(32-6)12-11-20-23(22)19-13-14-34-24(19)25(30)28-20/h7-14,16H,15H2,1-6H3,(H,28,30).
What are the key properties of tert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate?
tert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate has a molecular weight of 478.61 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 67448637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).