N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C22H20ClN5O3S — CID 55663419

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(N4CCNC(=O)C4)c(Cl)c3)ccc2c1=O
InChIInChI=1S/C22H20ClN5O3S/c1-2-8-28-21(31)15-5-3-13(10-17(15)26-22(28)32)20(30)25-14-4-6-18(16(23)11-14)27-9-7-24-19(29)12-27/h2-6,10-11H,1,7-9,12H2,(H,24,29)(H,25,30)(H,26,32)
InChIKeyAUWUBUPJAMMXMH-UHFFFAOYSA-N
MW469.95 g/mol
LogP3.09
Rot. Bonds5

About N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55663419) has the molecular formula C22H20ClN5O3S and a molecular weight of 469.95 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID55663419
Molecular FormulaC22H20ClN5O3S
Molecular Weight469.95 g/mol
Exact Mass469.10
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(N4CCNC(=O)C4)c(Cl)c3)ccc2c1=O
InChIInChI=1S/C22H20ClN5O3S/c1-2-8-28-21(31)15-5-3-13(10-17(15)26-22(28)32)20(30)25-14-4-6-18(16(23)11-14)27-9-7-24-19(29)12-27/h2-6,10-11H,1,7-9,12H2,(H,24,29)(H,25,30)(H,26,32)
InChIKeyAUWUBUPJAMMXMH-UHFFFAOYSA-N
XLogP3.09
TPSA99.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55663419) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(N4CCNC(=O)C4)c(Cl)c3)ccc2c1=O.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is AUWUBUPJAMMXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3S/c1-2-8-28-21(31)15-5-3-13(10-17(15)26-22(28)32)20(30)25-14-4-6-18(16(23)11-14)27-9-7-24-19(29)12-27/h2-6,10-11H,1,7-9,12H2,(H,24,29)(H,25,30)(H,26,32).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 469.95 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55663419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).