tert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate

C27H27BrN2O4S — CID 86689527

IUPACtert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate
SMILESCOc1cc(Br)c2[nH]c(=O)c3sccc3c2c1-c1ccc(C2(CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H27BrN2O4S/c1-26(2,3)34-25(32)29-14-27(10-11-27)16-7-5-15(6-8-16)20-19(33-4)13-18(28)22-21(20)17-9-12-35-23(17)24(31)30-22/h5-9,12-13H,10-11,14H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyBFNQXBMNVIYSHY-UHFFFAOYSA-N
MW555.49 g/mol
LogP6.74
Rot. Bonds5

About tert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate

tert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate (PubChem CID 86689527) has the molecular formula C27H27BrN2O4S and a molecular weight of 555.49 g/mol. Its IUPAC name is tert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate
PubChem CID86689527
Molecular FormulaC27H27BrN2O4S
Molecular Weight555.49 g/mol
Exact Mass554.09
IUPAC Nametert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate
SMILESCOc1cc(Br)c2[nH]c(=O)c3sccc3c2c1-c1ccc(C2(CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H27BrN2O4S/c1-26(2,3)34-25(32)29-14-27(10-11-27)16-7-5-15(6-8-16)20-19(33-4)13-18(28)22-21(20)17-9-12-35-23(17)24(31)30-22/h5-9,12-13H,10-11,14H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyBFNQXBMNVIYSHY-UHFFFAOYSA-N
XLogP6.74
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate
CID 67448905
tert-butyl N-[2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
CID 67450206
6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one
CID 71244988
9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
CID 67447571
tert-butyl N-[(2R)-2-[2-fluoro-4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
CID 67448685
[1-[1-[4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid
CID 67450002
tert-butyl N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
CID 67448652
9-[4-[1-(1-aminoethyl)cyclopropyl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 118194110
tert-butyl N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]butyl]carbamate
CID 67449971
9-[4-[1-(aminomethyl)cyclopropyl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one
CID 171549748
tert-butyl N-fluoro-N-[2-[4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]carbamate
CID 87404568
9-[4-(aminomethyl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67447606

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate (CID 86689527) is tert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate is COc1cc(Br)c2[nH]c(=O)c3sccc3c2c1-c1ccc(C2(CNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate?
The InChIKey is BFNQXBMNVIYSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O4S/c1-26(2,3)34-25(32)29-14-27(10-11-27)16-7-5-15(6-8-16)20-19(33-4)13-18(28)22-21(20)17-9-12-35-23(17)24(31)30-22/h5-9,12-13H,10-11,14H2,1-4H3,(H,29,32)(H,30,31).
What are the key properties of tert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate?
tert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate has a molecular weight of 555.49 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 86689527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).