2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one

C32H28N4O2S — CID 135403422

IUPAC2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESO=c1[nH]c(CSc2nc3ccccc3c(=O)n2Cc2ccccc2)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C32H28N4O2S/c37-29-27-28(23-13-5-4-12-22(23)18-32(27)16-8-9-17-32)34-26(35-29)20-39-31-33-25-15-7-6-14-24(25)30(38)36(31)19-21-10-2-1-3-11-21/h1-7,10-15H,8-9,16-20H2,(H,34,35,37)
InChIKeyMAUARKSFMWHCFJ-UHFFFAOYSA-N
MW532.67 g/mol
LogP5.86
Rot. Bonds5

About 2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one

2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (PubChem CID 135403422) has the molecular formula C32H28N4O2S and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
PubChem CID135403422
Molecular FormulaC32H28N4O2S
Molecular Weight532.67 g/mol
Exact Mass532.19
IUPAC Name2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESO=c1[nH]c(CSc2nc3ccccc3c(=O)n2Cc2ccccc2)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C32H28N4O2S/c37-29-27-28(23-13-5-4-12-22(23)18-32(27)16-8-9-17-32)34-26(35-29)20-39-31-33-25-15-7-6-14-24(25)30(38)36(31)19-21-10-2-1-3-11-21/h1-7,10-15H,8-9,16-20H2,(H,34,35,37)
InChIKeyMAUARKSFMWHCFJ-UHFFFAOYSA-N
XLogP5.86
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5,5-diethyl-2-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one
CID 135617815
3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135539423
2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one
CID 172643660
3-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 136754447
2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide
CID 2068892
2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135450618
10-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3642796
3-benzyl-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 2861831
2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
CID 1126088
2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135608538
3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 2862958
2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135464578

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The IUPAC name of 2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (CID 135403422) is 2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.
What is the SMILES notation for 2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The canonical SMILES for 2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one is O=c1[nH]c(CSc2nc3ccccc3c(=O)n2Cc2ccccc2)nc2c1C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The InChIKey is MAUARKSFMWHCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O2S/c37-29-27-28(23-13-5-4-12-22(23)18-32(27)16-8-9-17-32)34-26(35-29)20-39-31-33-25-15-7-6-14-24(25)30(38)36(31)19-21-10-2-1-3-11-21/h1-7,10-15H,8-9,16-20H2,(H,34,35,37).
What are the key properties of 2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one has a molecular weight of 532.67 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one is sourced from PubChem (CID 135403422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).