2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one

C61H53N9O4S3 — CID 158662772

IUPAC2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2csc3ccccc23)nc2ccc(N3CCCC3)cc12.O=c1[nH]c(-c2csc3ccccc23)nc2ccc(N3CCCCC3)cc12.O=c1[nH]c(-c2csc3ccccc23)nc2ccc(N3CCOCC3)cc12
InChIInChI=1S/C21H19N3OS.C20H17N3O2S.C20H17N3OS/c25-21-16-12-14(24-10-4-1-5-11-24)8-9-18(16)22-20(23-21)17-13-26-19-7-3-2-6-15(17)19;24-20-15-11-13(23-7-9-25-10-8-23)5-6-17(15)21-19(22-20)16-12-26-18-4-2-1-3-14(16)18;24-20-15-11-13(23-9-3-4-10-23)7-8-17(15)21-19(22-20)16-12-25-18-6-2-1-5-14(16)18/h2-3,6-9,12-13H,1,4-5,10-11H2,(H,22,23,25);1-6,11-12H,7-10H2,(H,21,22,24);1-2,5-8,11-12H,3-4,9-10H2,(H,21,22,24)
InChIKeyICYSIQKMVLMEKU-UHFFFAOYSA-N
MW1072.35 g/mol
LogP12.84
Rot. Bonds6

About 2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one

2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one (PubChem CID 158662772) has the molecular formula C61H53N9O4S3 and a molecular weight of 1072.35 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one
PubChem CID158662772
Molecular FormulaC61H53N9O4S3
Molecular Weight1072.35 g/mol
Exact Mass1071.34
IUPAC Name2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2csc3ccccc23)nc2ccc(N3CCCC3)cc12.O=c1[nH]c(-c2csc3ccccc23)nc2ccc(N3CCCCC3)cc12.O=c1[nH]c(-c2csc3ccccc23)nc2ccc(N3CCOCC3)cc12
InChIInChI=1S/C21H19N3OS.C20H17N3O2S.C20H17N3OS/c25-21-16-12-14(24-10-4-1-5-11-24)8-9-18(16)22-20(23-21)17-13-26-19-7-3-2-6-15(17)19;24-20-15-11-13(23-7-9-25-10-8-23)5-6-17(15)21-19(22-20)16-12-26-18-4-2-1-3-14(16)18;24-20-15-11-13(23-9-3-4-10-23)7-8-17(15)21-19(22-20)16-12-25-18-6-2-1-5-14(16)18/h2-3,6-9,12-13H,1,4-5,10-11H2,(H,22,23,25);1-6,11-12H,7-10H2,(H,21,22,24);1-2,5-8,11-12H,3-4,9-10H2,(H,21,22,24)
InChIKeyICYSIQKMVLMEKU-UHFFFAOYSA-N
XLogP12.84
TPSA156.20 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.35
LogP ≤ 512.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-(dimethylamino)-2-naphthalen-1-yl-3H-quinazolin-4-one;6-methyl-2-naphthalen-1-yl-3H-quinazolin-4-one;6-morpholin-4-yl-2-naphthalen-1-yl-3H-quinazolin-4-one;2-naphthalen-1-yl-6-piperidin-1-yl-3H-quinazolin-4-one;2-naphthalen-1-yl-6-pyrrolidin-1-yl-3H-quinazolin-4-one
CID 159977746
2-tert-butyl-6-morpholin-4-yl-3H-quinazolin-4-one
CID 140904912
4-oxo-6-piperidin-1-yl-3H-quinazoline-2-carbonitrile
CID 142062413
2-(4-bromo-2-piperidin-1-ylphenyl)-3H-quinazolin-4-one
CID 168553125
2-cyclohexyl-6-pyrrolidin-1-yl-3H-quinazolin-4-one
CID 135447986
2-(1H-benzimidazol-2-yl)-5-morpholin-4-ylphenol
CID 168554407
2-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]-3H-quinazolin-4-one
CID 168551316
2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one
CID 66311722
2-(2-phenyl-3H-benzimidazol-5-yl)-5-piperidin-1-yl-3H-isoindol-1-one
CID 150271207
2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one
CID 168553083
CID 146598306
CID 146598306
3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1R)-1-(1,3-thiazol-4-yl)ethyl]amino]-1H-quinolin-2-one
CID 137394588

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one?
The IUPAC name of 2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one (CID 158662772) is 2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one is O=c1[nH]c(-c2csc3ccccc23)nc2ccc(N3CCCC3)cc12.O=c1[nH]c(-c2csc3ccccc23)nc2ccc(N3CCCCC3)cc12.O=c1[nH]c(-c2csc3ccccc23)nc2ccc(N3CCOCC3)cc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one?
The InChIKey is ICYSIQKMVLMEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS.C20H17N3O2S.C20H17N3OS/c25-21-16-12-14(24-10-4-1-5-11-24)8-9-18(16)22-20(23-21)17-13-26-19-7-3-2-6-15(17)19;24-20-15-11-13(23-7-9-25-10-8-23)5-6-17(15)21-19(22-20)16-12-26-18-4-2-1-3-14(16)18;24-20-15-11-13(23-9-3-4-10-23)7-8-17(15)21-19(22-20)16-12-25-18-6-2-1-5-14(16)18/h2-3,6-9,12-13H,1,4-5,10-11H2,(H,22,23,25);1-6,11-12H,7-10H2,(H,21,22,24);1-2,5-8,11-12H,3-4,9-10H2,(H,21,22,24).
What are the key properties of 2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one?
2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one has a molecular weight of 1072.35 g/mol, XLogP of 12.84, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-6-morpholin-4-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-piperidin-1-yl-3H-quinazolin-4-one;2-(1-benzothiophen-3-yl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one is sourced from PubChem (CID 158662772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).