7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate

C18H16N3O4S- — CID 7120585

IUPAC7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate
SMILESCC(C)C(=O)N[C@H](c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1[O-]
InChIInChI=1S/C18H17N3O4S/c1-10(2)18(23)20-15(14-6-4-8-26-14)12-9-13(21(24)25)11-5-3-7-19-16(11)17(12)22/h3-10,15,22H,1-2H3,(H,20,23)/p-1/t15-/m0/s1
InChIKeyUGVXTILPQFDWHE-HNNXBMFYSA-M
MW370.41 g/mol
LogP3.14
Rot. Bonds5

About 7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate

7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate (PubChem CID 7120585) has the molecular formula C18H16N3O4S- and a molecular weight of 370.41 g/mol. Its IUPAC name is 7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate.

Molecular Properties

Compound Name7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate
PubChem CID7120585
Molecular FormulaC18H16N3O4S-
Molecular Weight370.41 g/mol
Exact Mass370.09
IUPAC Name7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate
SMILESCC(C)C(=O)N[C@H](c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1[O-]
InChIInChI=1S/C18H17N3O4S/c1-10(2)18(23)20-15(14-6-4-8-26-14)12-9-13(21(24)25)11-5-3-7-19-16(11)17(12)22/h3-10,15,22H,1-2H3,(H,20,23)/p-1/t15-/m0/s1
InChIKeyUGVXTILPQFDWHE-HNNXBMFYSA-M
XLogP3.14
TPSA108.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide
CID 2921187
N-[(5,8-dihydroxyquinolin-7-yl)-thiophen-2-ylmethyl]-2-methylpropanamide
CID 176719635
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide
CID 1312452
7-[(R)-acetamido-(2-chlorophenyl)methyl]-5-nitroquinolin-8-olate
CID 7318945
7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
CID 7318951
7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
CID 7318956
N-[(3-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]acetamide
CID 59201782
3-nitro-N-(1-thiophen-2-ylethyl)pyridin-2-amine
CID 43397780
N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 1084548
N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine
CID 9030903
N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 2920281
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methylphenyl)methyl]pentanamide
CID 46499581

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate?
The IUPAC name of 7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate (CID 7120585) is 7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate.
What is the SMILES notation for 7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate?
The canonical SMILES for 7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate is CC(C)C(=O)N[C@H](c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1[O-].
What is the InChIKey of 7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate?
The InChIKey is UGVXTILPQFDWHE-HNNXBMFYSA-M. The full InChI is InChI=1S/C18H17N3O4S/c1-10(2)18(23)20-15(14-6-4-8-26-14)12-9-13(21(24)25)11-5-3-7-19-16(11)17(12)22/h3-10,15,22H,1-2H3,(H,20,23)/p-1/t15-/m0/s1.
What are the key properties of 7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate?
7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate has a molecular weight of 370.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate is sourced from PubChem (CID 7120585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).