N-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide

C20H18ClN5O3S — CID 24528488

IUPACN-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc(NC2CC2)c2ccccc2n1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H18ClN5O3S/c1-11(19(27)23-17-10-13(26(28)29)8-9-15(17)21)30-20-24-16-5-3-2-4-14(16)18(25-20)22-12-6-7-12/h2-5,8-12H,6-7H2,1H3,(H,23,27)(H,22,24,25)
InChIKeyBDFUWGCJSJROSK-UHFFFAOYSA-N
MW443.92 g/mol
LogP4.89
Rot. Bonds7

About N-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide

N-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide (PubChem CID 24528488) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide
PubChem CID24528488
Molecular FormulaC20H18ClN5O3S
Molecular Weight443.92 g/mol
Exact Mass443.08
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc(NC2CC2)c2ccccc2n1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H18ClN5O3S/c1-11(19(27)23-17-10-13(26(28)29)8-9-15(17)21)30-20-24-16-5-3-2-4-14(16)18(25-20)22-12-6-7-12/h2-5,8-12H,6-7H2,1H3,(H,23,27)(H,22,24,25)
InChIKeyBDFUWGCJSJROSK-UHFFFAOYSA-N
XLogP4.89
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 54.89
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

(2R)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(cyclopropylcarbamoyl)propanamide
CID 41138316
methyl 2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanoate
CID 154752589
N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 55490611
(2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081616
(2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 2532130
N-(2-chloro-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3634146
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 4593452
N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18078030
(2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 7715762
(2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8933220
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide
CID 46639090
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 2592882

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide (CID 24528488) is N-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide is CC(Sc1nc(NC2CC2)c2ccccc2n1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide?
The InChIKey is BDFUWGCJSJROSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c1-11(19(27)23-17-10-13(26(28)29)8-9-15(17)21)30-20-24-16-5-3-2-4-14(16)18(25-20)22-12-6-7-12/h2-5,8-12H,6-7H2,1H3,(H,23,27)(H,22,24,25).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide?
N-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide has a molecular weight of 443.92 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 24528488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).