N-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide

C15H15N5O7S2 — CID 11583026

IUPACN-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc([N+](=O)[O-])c(NCC(O)c3cccs3)cc2c1=O
InChIInChI=1S/C15H15N5O7S2/c1-29(26,27)18-19-14(22)8-5-10(16-7-12(21)13-3-2-4-28-13)11(20(24)25)6-9(8)17-15(19)23/h2-6,12,16,18,21H,7H2,1H3,(H,17,23)
InChIKeyBBZBAKPVMQNECL-UHFFFAOYSA-N
MW441.45 g/mol
LogP0.31
Rot. Bonds7

About N-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide

N-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 11583026) has the molecular formula C15H15N5O7S2 and a molecular weight of 441.45 g/mol. Its IUPAC name is N-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID11583026
Molecular FormulaC15H15N5O7S2
Molecular Weight441.45 g/mol
Exact Mass441.04
IUPAC NameN-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc([N+](=O)[O-])c(NCC(O)c3cccs3)cc2c1=O
InChIInChI=1S/C15H15N5O7S2/c1-29(26,27)18-19-14(22)8-5-10(16-7-12(21)13-3-2-4-28-13)11(20(24)25)6-9(8)17-15(19)23/h2-6,12,16,18,21H,7H2,1H3,(H,17,23)
InChIKeyBBZBAKPVMQNECL-UHFFFAOYSA-N
XLogP0.31
TPSA176.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide (CID 11583026) is N-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide is CS(=O)(=O)Nn1c(=O)[nH]c2cc([N+](=O)[O-])c(NCC(O)c3cccs3)cc2c1=O.
What is the InChIKey of N-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is BBZBAKPVMQNECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O7S2/c1-29(26,27)18-19-14(22)8-5-10(16-7-12(21)13-3-2-4-28-13)11(20(24)25)6-9(8)17-15(19)23/h2-6,12,16,18,21H,7H2,1H3,(H,17,23).
What are the key properties of N-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 441.45 g/mol, XLogP of 0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 11583026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).