2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide

C21H21ClN4O4S — CID 29337574

IUPAC2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H21ClN4O4S/c1-13(2)9-10-25-20(28)15-8-7-14(22)11-17(15)24-21(25)31-12-19(27)23-16-5-3-4-6-18(16)26(29)30/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,27)
InChIKeySEJRVNJFFUQXBV-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.74
Rot. Bonds8

About 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 29337574) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID29337574
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H21ClN4O4S/c1-13(2)9-10-25-20(28)15-8-7-14(22)11-17(15)24-21(25)31-12-19(27)23-16-5-3-4-6-18(16)26(29)30/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,27)
InChIKeySEJRVNJFFUQXBV-UHFFFAOYSA-N
XLogP4.74
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.74
H-Bond Donors ≤ 51
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

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 5149583
N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2431044
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 27973600
N-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713171
3-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 34657550
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-cyanophenyl)acetamide
CID 7359666
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2645284
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 42971675
N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 16542483
2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3897500

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 29337574) is 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide is CC(C)CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is SEJRVNJFFUQXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-13(2)9-10-25-20(28)15-8-7-14(22)11-17(15)24-21(25)31-12-19(27)23-16-5-3-4-6-18(16)26(29)30/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,27).
What are the key properties of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 460.94 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 29337574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).