2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide

C19H17IN4OS — CID 3995528

IUPAC2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide
SMILESCc1cc(I)ccc1NC(=O)CSC1=Nc2ccccc2C2CC=NN12
InChIInChI=1S/C19H17IN4OS/c1-12-10-13(20)6-7-15(12)22-18(25)11-26-19-23-16-5-3-2-4-14(16)17-8-9-21-24(17)19/h2-7,9-10,17H,8,11H2,1H3,(H,22,25)
InChIKeyRPRNRSZODLIBRQ-UHFFFAOYSA-N
MW476.34 g/mol
LogP4.71
Rot. Bonds3

About 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide

2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide (PubChem CID 3995528) has the molecular formula C19H17IN4OS and a molecular weight of 476.34 g/mol. Its IUPAC name is 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide
PubChem CID3995528
Molecular FormulaC19H17IN4OS
Molecular Weight476.34 g/mol
Exact Mass476.02
IUPAC Name2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide
SMILESCc1cc(I)ccc1NC(=O)CSC1=Nc2ccccc2C2CC=NN12
InChIInChI=1S/C19H17IN4OS/c1-12-10-13(20)6-7-15(12)22-18(25)11-26-19-23-16-5-3-2-4-14(16)17-8-9-21-24(17)19/h2-7,9-10,17H,8,11H2,1H3,(H,22,25)
InChIKeyRPRNRSZODLIBRQ-UHFFFAOYSA-N
XLogP4.71
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[(10bR)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 7831079
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-naphthalen-1-ylacetamide
CID 3406241
dimethyl 5-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3622930
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-methyl-N-phenylacetamide
CID 3887874
butyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate
CID 40784995
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 3270432
2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 2552777
4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one
CID 3594501
2-(4-hydroxyphenyl)sulfanyl-N-(4-iodo-2-methylphenyl)acetamide
CID 61031719
N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2210749
4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile
CID 4876652
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967

Frequently Asked Questions

What is the IUPAC name of 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide?
The IUPAC name of 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide (CID 3995528) is 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide.
What is the SMILES notation for 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide?
The canonical SMILES for 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide is Cc1cc(I)ccc1NC(=O)CSC1=Nc2ccccc2C2CC=NN12.
What is the InChIKey of 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide?
The InChIKey is RPRNRSZODLIBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN4OS/c1-12-10-13(20)6-7-15(12)22-18(25)11-26-19-23-16-5-3-2-4-14(16)17-8-9-21-24(17)19/h2-7,9-10,17H,8,11H2,1H3,(H,22,25).
What are the key properties of 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide?
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide has a molecular weight of 476.34 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide is sourced from PubChem (CID 3995528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).