N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide

C22H23BrN2O3S — CID 35575728

IUPACN-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide
SMILESO=C(NC[C@@H](c1cccs1)N1CCCCCC1)c1cc(=O)c2ccc(Br)cc2o1
InChIInChI=1S/C22H23BrN2O3S/c23-15-7-8-16-18(26)13-20(28-19(16)12-15)22(27)24-14-17(21-6-5-11-29-21)25-9-3-1-2-4-10-25/h5-8,11-13,17H,1-4,9-10,14H2,(H,24,27)/t17-/m0/s1
InChIKeyXUAAXHPVIUIHCF-KRWDZBQOSA-N
MW475.41 g/mol
LogP4.96
Rot. Bonds5

About N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide

N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide (PubChem CID 35575728) has the molecular formula C22H23BrN2O3S and a molecular weight of 475.41 g/mol. Its IUPAC name is N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide
PubChem CID35575728
Molecular FormulaC22H23BrN2O3S
Molecular Weight475.41 g/mol
Exact Mass474.06
IUPAC NameN-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide
SMILESO=C(NC[C@@H](c1cccs1)N1CCCCCC1)c1cc(=O)c2ccc(Br)cc2o1
InChIInChI=1S/C22H23BrN2O3S/c23-15-7-8-16-18(26)13-20(28-19(16)12-15)22(27)24-14-17(21-6-5-11-29-21)25-9-3-1-2-4-10-25/h5-8,11-13,17H,1-4,9-10,14H2,(H,24,27)/t17-/m0/s1
InChIKeyXUAAXHPVIUIHCF-KRWDZBQOSA-N
XLogP4.96
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide with MolForge

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Related Compounds

7-bromo-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxochromene-2-carboxamide
CID 35576051
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 45154972
6,7-dimethyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-thiophen-2-ylethyl]chromene-2-carboxamide
CID 35574665
N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6-chloro-4-oxochromene-2-carboxamide
CID 35575825
7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35575863
6-ethyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-thiophen-2-ylethyl]chromene-2-carboxamide
CID 35574647
N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6-ethyl-4-oxochromene-2-carboxamide
CID 35575834
6-methyl-4-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]chromene-2-carboxamide
CID 35573765
6-chloro-4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)chromene-2-carboxamide;hydrochloride
CID 52985434
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride
CID 146052473
7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35575759
7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride
CID 52988347

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide (CID 35575728) is N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide is O=C(NC[C@@H](c1cccs1)N1CCCCCC1)c1cc(=O)c2ccc(Br)cc2o1.
What is the InChIKey of N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide?
The InChIKey is XUAAXHPVIUIHCF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23BrN2O3S/c23-15-7-8-16-18(26)13-20(28-19(16)12-15)22(27)24-14-17(21-6-5-11-29-21)25-9-3-1-2-4-10-25/h5-8,11-13,17H,1-4,9-10,14H2,(H,24,27)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide?
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide has a molecular weight of 475.41 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide is sourced from PubChem (CID 35575728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).