N'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide

C23H15BrFN5O4S — CID 3166979

IUPACN'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide
SMILESO=C(CSc1nc(-c2ccc(Br)cc2)nc2ccc(F)cc12)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H15BrFN5O4S/c24-14-7-5-13(6-8-14)21-26-18-10-9-15(25)11-17(18)23(27-21)35-12-20(31)28-29-22(32)16-3-1-2-4-19(16)30(33)34/h1-11H,12H2,(H,28,31)(H,29,32)
InChIKeyGSBSIGTVOQYLTJ-UHFFFAOYSA-N
MW556.37 g/mol
LogP4.66
Rot. Bonds6

About N'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide

N'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide (PubChem CID 3166979) has the molecular formula C23H15BrFN5O4S and a molecular weight of 556.37 g/mol. Its IUPAC name is N'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide
PubChem CID3166979
Molecular FormulaC23H15BrFN5O4S
Molecular Weight556.37 g/mol
Exact Mass555.00
IUPAC NameN'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide
SMILESO=C(CSc1nc(-c2ccc(Br)cc2)nc2ccc(F)cc12)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H15BrFN5O4S/c24-14-7-5-13(6-8-14)21-26-18-10-9-15(25)11-17(18)23(27-21)35-12-20(31)28-29-22(32)16-3-1-2-4-19(16)30(33)34/h1-11H,12H2,(H,28,31)(H,29,32)
InChIKeyGSBSIGTVOQYLTJ-UHFFFAOYSA-N
XLogP4.66
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.37
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'-[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]-3-methylbenzohydrazide
CID 1167934
2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3137509
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid
CID 1136287
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanyl-N-prop-2-enylacetamide
CID 3808223
2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 3166978
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 1129852
N-(2,3-dichlorophenyl)-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3166645
N'-[2-(4-fluorophenyl)acetyl]-2-nitrobenzohydrazide
CID 26786259
N-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
CID 3184944
N-(3-chloro-4-methylphenyl)-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3136401
2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 41193420
N-(5-chloro-2-methoxyphenyl)-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3166643

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide?
The IUPAC name of N'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide (CID 3166979) is N'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide is O=C(CSc1nc(-c2ccc(Br)cc2)nc2ccc(F)cc12)NNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide?
The InChIKey is GSBSIGTVOQYLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrFN5O4S/c24-14-7-5-13(6-8-14)21-26-18-10-9-15(25)11-17(18)23(27-21)35-12-20(31)28-29-22(32)16-3-1-2-4-19(16)30(33)34/h1-11H,12H2,(H,28,31)(H,29,32).
What are the key properties of N'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide?
N'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide has a molecular weight of 556.37 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide is sourced from PubChem (CID 3166979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).