5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

C21H20ClN3O3S — CID 137416326

IUPAC5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCc4ccsc4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H20ClN3O3S/c22-14-8-13-9-15(19(26)23-10-12-4-7-29-11-12)28-18(13)16-17(14)24-20(27)25-21(16)5-2-1-3-6-21/h4,7-9,11H,1-3,5-6,10H2,(H,23,26)(H2,24,25,27)
InChIKeyKNLJLHMCYDLHHV-UHFFFAOYSA-N
MW429.93 g/mol
LogP5.37
Rot. Bonds3

About 5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416326) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137416326
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCc4ccsc4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H20ClN3O3S/c22-14-8-13-9-15(19(26)23-10-12-4-7-29-11-12)28-18(13)16-17(14)24-20(27)25-21(16)5-2-1-3-6-21/h4,7-9,11H,1-3,5-6,10H2,(H,23,26)(H2,24,25,27)
InChIKeyKNLJLHMCYDLHHV-UHFFFAOYSA-N
XLogP5.37
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.93
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416326) is 5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is O=C1Nc2c(Cl)cc3cc(C(=O)NCc4ccsc4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is KNLJLHMCYDLHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c22-14-8-13-9-15(19(26)23-10-12-4-7-29-11-12)28-18(13)16-17(14)24-20(27)25-21(16)5-2-1-3-6-21/h4,7-9,11H,1-3,5-6,10H2,(H,23,26)(H2,24,25,27).
What are the key properties of 5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 429.93 g/mol, XLogP of 5.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).