N-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide

C17H16N4O6S2 — CID 55448741

IUPACN-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCc1ccc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)s1
InChIInChI=1S/C17H16N4O6S2/c1-29(26,27)19-7-6-12-3-5-16(28-12)15(22)9-20-10-18-14-8-11(21(24)25)2-4-13(14)17(20)23/h2-5,8,10,19H,6-7,9H2,1H3
InChIKeyISIKJYSVOBEBAG-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.34
Rot. Bonds8

About N-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide

N-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide (PubChem CID 55448741) has the molecular formula C17H16N4O6S2 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide
PubChem CID55448741
Molecular FormulaC17H16N4O6S2
Molecular Weight436.47 g/mol
Exact Mass436.05
IUPAC NameN-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCc1ccc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)s1
InChIInChI=1S/C17H16N4O6S2/c1-29(26,27)19-7-6-12-3-5-16(28-12)15(22)9-20-10-18-14-8-11(21(24)25)2-4-13(14)17(20)23/h2-5,8,10,19H,6-7,9H2,1H3
InChIKeyISIKJYSVOBEBAG-UHFFFAOYSA-N
XLogP1.34
TPSA141.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide (CID 55448741) is N-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCCc1ccc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)s1.
What is the InChIKey of N-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The InChIKey is ISIKJYSVOBEBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O6S2/c1-29(26,27)19-7-6-12-3-5-16(28-12)15(22)9-20-10-18-14-8-11(21(24)25)2-4-13(14)17(20)23/h2-5,8,10,19H,6-7,9H2,1H3.
What are the key properties of N-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide?
N-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide has a molecular weight of 436.47 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 55448741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).