N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide

C45H50N4O4S — CID 166634234

IUPACN-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCCCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1)c1ccccc1
InChIInChI=1S/C45H50N4O4S/c1-2-38(34-15-7-6-8-16-34)43(36-25-27-37(50)28-26-36)35-23-20-33(21-24-35)22-29-42(52)47-31-13-12-30-46-41(51)19-9-4-3-5-14-32-49-44(53)39-17-10-11-18-40(39)48-45(49)54/h6-8,10-11,15-18,20-29,50H,2-5,9,12-14,19,30-32H2,1H3,(H,46,51)(H,47,52)(H,48,54)/b29-22+,43-38?
InChIKeyHSYYLBRNKCHQFK-WELVUVILSA-N
MW742.99 g/mol
LogP9.20
Rot. Bonds19

About N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide

N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide (PubChem CID 166634234) has the molecular formula C45H50N4O4S and a molecular weight of 742.99 g/mol. Its IUPAC name is N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide
PubChem CID166634234
Molecular FormulaC45H50N4O4S
Molecular Weight742.99 g/mol
Exact Mass742.36
IUPAC NameN-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCCCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1)c1ccccc1
InChIInChI=1S/C45H50N4O4S/c1-2-38(34-15-7-6-8-16-34)43(36-25-27-37(50)28-26-36)35-23-20-33(21-24-35)22-29-42(52)47-31-13-12-30-46-41(51)19-9-4-3-5-14-32-49-44(53)39-17-10-11-18-40(39)48-45(49)54/h6-8,10-11,15-18,20-29,50H,2-5,9,12-14,19,30-32H2,1H3,(H,46,51)(H,47,52)(H,48,54)/b29-22+,43-38?
InChIKeyHSYYLBRNKCHQFK-WELVUVILSA-N
XLogP9.20
TPSA116.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.99
LogP ≤ 59.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide?
The IUPAC name of N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide (CID 166634234) is N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide.
What is the SMILES notation for N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide?
The canonical SMILES for N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide is CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCCCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1)c1ccccc1.
What is the InChIKey of N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide?
The InChIKey is HSYYLBRNKCHQFK-WELVUVILSA-N. The full InChI is InChI=1S/C45H50N4O4S/c1-2-38(34-15-7-6-8-16-34)43(36-25-27-37(50)28-26-36)35-23-20-33(21-24-35)22-29-42(52)47-31-13-12-30-46-41(51)19-9-4-3-5-14-32-49-44(53)39-17-10-11-18-40(39)48-45(49)54/h6-8,10-11,15-18,20-29,50H,2-5,9,12-14,19,30-32H2,1H3,(H,46,51)(H,47,52)(H,48,54)/b29-22+,43-38?.
What are the key properties of N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide?
N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide has a molecular weight of 742.99 g/mol, XLogP of 9.20, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-8-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)octanamide is sourced from PubChem (CID 166634234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).