N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide

C24H19BrFN5O3S — CID 16678344

IUPACN-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)c1cccs1
InChIInChI=1S/C24H19BrFN5O3S/c1-2-22(32)30-19-11-15-18(12-20(19)34-8-7-27-24(33)21-4-3-9-35-21)28-13-29-23(15)31-17-6-5-14(25)10-16(17)26/h2-6,9-13H,1,7-8H2,(H,27,33)(H,30,32)(H,28,29,31)
InChIKeyKARDRLFZPWJXEI-UHFFFAOYSA-N
MW556.42 g/mol
LogP5.27
Rot. Bonds9

About N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide

N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide (PubChem CID 16678344) has the molecular formula C24H19BrFN5O3S and a molecular weight of 556.42 g/mol. Its IUPAC name is N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide
PubChem CID16678344
Molecular FormulaC24H19BrFN5O3S
Molecular Weight556.42 g/mol
Exact Mass555.04
IUPAC NameN-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)c1cccs1
InChIInChI=1S/C24H19BrFN5O3S/c1-2-22(32)30-19-11-15-18(12-20(19)34-8-7-27-24(33)21-4-3-9-35-21)28-13-29-23(15)31-17-6-5-14(25)10-16(17)26/h2-6,9-13H,1,7-8H2,(H,27,33)(H,30,32)(H,28,29,31)
InChIKeyKARDRLFZPWJXEI-UHFFFAOYSA-N
XLogP5.27
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.42
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide (CID 16678344) is N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide is C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)c1cccs1.
What is the InChIKey of N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide?
The InChIKey is KARDRLFZPWJXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFN5O3S/c1-2-22(32)30-19-11-15-18(12-20(19)34-8-7-27-24(33)21-4-3-9-35-21)28-13-29-23(15)31-17-6-5-14(25)10-16(17)26/h2-6,9-13H,1,7-8H2,(H,27,33)(H,30,32)(H,28,29,31).
What are the key properties of N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide?
N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide has a molecular weight of 556.42 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]thiophene-2-carboxamide is sourced from PubChem (CID 16678344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).