N-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide

C25H20ClN5O2S — CID 164623574

IUPACN-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)CSc2nc(Nc3ccccc3Cl)c3ccccc3n2)c1
InChIInChI=1S/C25H20ClN5O2S/c1-2-22(32)27-16-8-7-9-17(14-16)28-23(33)15-34-25-30-20-12-5-3-10-18(20)24(31-25)29-21-13-6-4-11-19(21)26/h2-14H,1,15H2,(H,27,32)(H,28,33)(H,29,30,31)
InChIKeyZXWBAGVAIZWDKY-UHFFFAOYSA-N
MW489.99 g/mol
LogP5.88
Rot. Bonds8

About N-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide (PubChem CID 164623574) has the molecular formula C25H20ClN5O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is N-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide
PubChem CID164623574
Molecular FormulaC25H20ClN5O2S
Molecular Weight489.99 g/mol
Exact Mass489.10
IUPAC NameN-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)CSc2nc(Nc3ccccc3Cl)c3ccccc3n2)c1
InChIInChI=1S/C25H20ClN5O2S/c1-2-22(32)27-16-8-7-9-17(14-16)28-23(33)15-34-25-30-20-12-5-3-10-18(20)24(31-25)29-21-13-6-4-11-19(21)26/h2-14H,1,15H2,(H,27,32)(H,28,33)(H,29,30,31)
InChIKeyZXWBAGVAIZWDKY-UHFFFAOYSA-N
XLogP5.88
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.99
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-[4-(3,4-dichloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide
CID 164620504
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(2-bromophenyl)acetamide
CID 164617835
3-[[2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 18275768
2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 22589938
2-(4-anilinoquinazolin-2-yl)sulfanylacetamide
CID 7404920
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 27098324
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 7835808
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide
CID 27108318
3-[[2-[4-(2-bicyclo[2.2.1]heptanylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoic acid
CID 44821164
2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 4112498
N-(5-chloro-2-methoxyphenyl)-2-[4-(methylamino)quinazolin-2-yl]sulfanylacetamide
CID 30970669
N-(4-ethoxyphenyl)-2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanylacetamide
CID 5142311

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide (CID 164623574) is N-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(NC(=O)CSc2nc(Nc3ccccc3Cl)c3ccccc3n2)c1.
What is the InChIKey of N-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide?
The InChIKey is ZXWBAGVAIZWDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2S/c1-2-22(32)27-16-8-7-9-17(14-16)28-23(33)15-34-25-30-20-12-5-3-10-18(20)24(31-25)29-21-13-6-4-11-19(21)26/h2-14H,1,15H2,(H,27,32)(H,28,33)(H,29,30,31).
What are the key properties of N-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide has a molecular weight of 489.99 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 164623574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).