N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C21H18FN3O2S2 — CID 42921934

IUPACN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NC3CCSc4c(F)cccc43)ccc2c1=O
InChIInChI=1S/C21H18FN3O2S2/c1-2-9-25-20(27)14-7-6-12(11-17(14)24-21(25)28)19(26)23-16-8-10-29-18-13(16)4-3-5-15(18)22/h2-7,11,16H,1,8-10H2,(H,23,26)(H,24,28)
InChIKeyGERXUXSXASUJBD-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.35
Rot. Bonds4

About N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 42921934) has the molecular formula C21H18FN3O2S2 and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID42921934
Molecular FormulaC21H18FN3O2S2
Molecular Weight427.53 g/mol
Exact Mass427.08
IUPAC NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NC3CCSc4c(F)cccc43)ccc2c1=O
InChIInChI=1S/C21H18FN3O2S2/c1-2-9-25-20(27)14-7-6-12(11-17(14)24-21(25)28)19(26)23-16-8-10-29-18-13(16)4-3-5-15(18)22/h2-7,11,16H,1,8-10H2,(H,23,26)(H,24,28)
InChIKeyGERXUXSXASUJBD-UHFFFAOYSA-N
XLogP4.35
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 25348676
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51274449
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24536526
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807
N-[2-(furan-2-carbonylamino)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38228234
N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 87020530
N-(2-ethylphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31262354
4-oxo-3-prop-2-enyl-N-[4-(propylcarbamoyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55947111
N-[2-(4-chlorophenyl)sulfanylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27883906
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60551910

Frequently Asked Questions

What is the IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 42921934) is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)NC3CCSc4c(F)cccc43)ccc2c1=O.
What is the InChIKey of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is GERXUXSXASUJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S2/c1-2-9-25-20(27)14-7-6-12(11-17(14)24-21(25)28)19(26)23-16-8-10-29-18-13(16)4-3-5-15(18)22/h2-7,11,16H,1,8-10H2,(H,23,26)(H,24,28).
What are the key properties of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 42921934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).