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

C25H19Cl2N5O2S — CID 164620504

IUPACN-[3-[[2-[4-(3,4-dichloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)CSc2nc(Nc3ccc(Cl)c(Cl)c3)c3ccccc3n2)c1
InChIInChI=1S/C25H19Cl2N5O2S/c1-2-22(33)28-15-6-5-7-16(12-15)29-23(34)14-35-25-31-21-9-4-3-8-18(21)24(32-25)30-17-10-11-19(26)20(27)13-17/h2-13H,1,14H2,(H,28,33)(H,29,34)(H,30,31,32)
InChIKeyGKNHYFFGFMKJMW-UHFFFAOYSA-N
MW524.43 g/mol
LogP6.54
Rot. Bonds8

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

N-[3-[[2-[4-(3,4-dichloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide (PubChem CID 164620504) has the molecular formula C25H19Cl2N5O2S and a molecular weight of 524.43 g/mol. Its IUPAC name is N-[3-[[2-[4-(3,4-dichloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(3,4-dichloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide
PubChem CID164620504
Molecular FormulaC25H19Cl2N5O2S
Molecular Weight524.43 g/mol
Exact Mass523.06
IUPAC NameN-[3-[[2-[4-(3,4-dichloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)CSc2nc(Nc3ccc(Cl)c(Cl)c3)c3ccccc3n2)c1
InChIInChI=1S/C25H19Cl2N5O2S/c1-2-22(33)28-15-6-5-7-16(12-15)29-23(34)14-35-25-31-21-9-4-3-8-18(21)24(32-25)30-17-10-11-19(26)20(27)13-17/h2-13H,1,14H2,(H,28,33)(H,29,34)(H,30,31,32)
InChIKeyGKNHYFFGFMKJMW-UHFFFAOYSA-N
XLogP6.54
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.43
LogP ≤ 56.54
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-(2-chloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide
CID 164623574
2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 110184146
2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 22589938
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-anilinoquinazolin-2-yl)sulfanylacetamide
CID 7404920
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
N-(4-ethoxyphenyl)-2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanylacetamide
CID 5142311
2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 4112498
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 7835808
2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 4301486
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 27098324

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(3,4-dichloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-(3,4-dichloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide (CID 164620504) is N-[3-[[2-[4-(3,4-dichloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(3,4-dichloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(3,4-dichloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(NC(=O)CSc2nc(Nc3ccc(Cl)c(Cl)c3)c3ccccc3n2)c1.
What is the InChIKey of N-[3-[[2-[4-(3,4-dichloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide?
The InChIKey is GKNHYFFGFMKJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N5O2S/c1-2-22(33)28-15-6-5-7-16(12-15)29-23(34)14-35-25-31-21-9-4-3-8-18(21)24(32-25)30-17-10-11-19(26)20(27)13-17/h2-13H,1,14H2,(H,28,33)(H,29,34)(H,30,31,32).
What are the key properties of N-[3-[[2-[4-(3,4-dichloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-(3,4-dichloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide has a molecular weight of 524.43 g/mol, XLogP of 6.54, 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-(3,4-dichloroanilino)quinazolin-2-yl]sulfanylacetyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 164620504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).