1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione

C20H16ClN3O3S — CID 143657254

IUPAC1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione
SMILESCOc1ccc2c(n1)C1(CO2)NC(=S)N(Cc2ccc(Cl)o2)c2ccccc21
InChIInChI=1S/C20H16ClN3O3S/c1-25-17-9-7-15-18(22-17)20(11-26-15)13-4-2-3-5-14(13)24(19(28)23-20)10-12-6-8-16(21)27-12/h2-9H,10-11H2,1H3,(H,23,28)
InChIKeyWRNWHZAZGITFJD-UHFFFAOYSA-N
MW413.89 g/mol
LogP3.87
Rot. Bonds3

About 1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione

1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione (PubChem CID 143657254) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione.

Molecular Properties

Compound Name1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione
PubChem CID143657254
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione
SMILESCOc1ccc2c(n1)C1(CO2)NC(=S)N(Cc2ccc(Cl)o2)c2ccccc21
InChIInChI=1S/C20H16ClN3O3S/c1-25-17-9-7-15-18(22-17)20(11-26-15)13-4-2-3-5-14(13)24(19(28)23-20)10-12-6-8-16(21)27-12/h2-9H,10-11H2,1H3,(H,23,28)
InChIKeyWRNWHZAZGITFJD-UHFFFAOYSA-N
XLogP3.87
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinoline]-2'-one
CID 71103408
5-amino-1'-[(5-chlorofuran-2-yl)methyl]-2-methoxyspiro[7H-1,6-naphthyridine-8,3'-indole]-2'-one
CID 143657350
2-amino-1'-[(5-chlorofuran-2-yl)methyl]-6-methoxyspiro[3H-1,5-naphthyridine-4,3'-indole]-2'-one
CID 143657357
5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-pyrazolo[1,5-a]indole]
CID 71103676
10'-(2,3-dihydrofuran-2-ylmethyl)-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,9'-acridine]
CID 71103399
5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-[1,2]thiazolo[3,4-b]pyridine]
CID 69164576
5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione
CID 58447185
5-amino-1'-[(5-chlorothiophen-2-yl)methyl]-2-methoxyspiro[7H-1,6-naphthyridine-8,3'-indole]-2'-one
CID 89277809
1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione
CID 163418052
5-methoxy-1'-pentylspiro[2H-furo[3,2-b]pyridine-3,3'-[1,2]thiazolo[3,4-b]pyridine] 2'-oxide
CID 143657471
6-fluoro-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one
CID 59352139
1'-[(5-methylfuran-2-yl)methyl]-5-pyridin-4-ylspiro[2H-1-benzofuran-3,3'-indole]-2'-one
CID 58468033

Frequently Asked Questions

What is the IUPAC name of 1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione?
The IUPAC name of 1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione (CID 143657254) is 1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione.
What is the SMILES notation for 1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione?
The canonical SMILES for 1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione is COc1ccc2c(n1)C1(CO2)NC(=S)N(Cc2ccc(Cl)o2)c2ccccc21.
What is the InChIKey of 1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione?
The InChIKey is WRNWHZAZGITFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c1-25-17-9-7-15-18(22-17)20(11-26-15)13-4-2-3-5-14(13)24(19(28)23-20)10-12-6-8-16(21)27-12/h2-9H,10-11H2,1H3,(H,23,28).
What are the key properties of 1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione?
1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione has a molecular weight of 413.89 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,4'-3H-quinazoline]-2'-thione is sourced from PubChem (CID 143657254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).