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

C22H22ClN3O3S — CID 137415901

IUPAC5-chloro-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCN(Cc1ccsc1)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C22H22ClN3O3S/c1-26(11-13-5-8-30-12-13)20(27)16-10-14-9-15(23)18-17(19(14)29-16)22(25-21(28)24-18)6-3-2-4-7-22/h5,8-10,12H,2-4,6-7,11H2,1H3,(H2,24,25,28)
InChIKeyMIQSXDIAMDHXSC-UHFFFAOYSA-N
MW443.96 g/mol
LogP5.71
Rot. Bonds3

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

5-chloro-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137415901) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 5-chloro-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137415901
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name5-chloro-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCN(Cc1ccsc1)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C22H22ClN3O3S/c1-26(11-13-5-8-30-12-13)20(27)16-10-14-9-15(23)18-17(19(14)29-16)22(25-21(28)24-18)6-3-2-4-7-22/h5,8-10,12H,2-4,6-7,11H2,1H3,(H2,24,25,28)
InChIKeyMIQSXDIAMDHXSC-UHFFFAOYSA-N
XLogP5.71
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.96
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-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-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137415901) is 5-chloro-N-methyl-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-N-methyl-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-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is CN(Cc1ccsc1)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is MIQSXDIAMDHXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-26(11-13-5-8-30-12-13)20(27)16-10-14-9-15(23)18-17(19(14)29-16)22(25-21(28)24-18)6-3-2-4-7-22/h5,8-10,12H,2-4,6-7,11H2,1H3,(H2,24,25,28).
What are the key properties of 5-chloro-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 443.96 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137415901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).