2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide

C22H21N5O3S2 — CID 40953506

IUPAC2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
SMILESC[C@H]1CCc2sc(-c3nnc(SCc4nc5ccccc5c(=O)n4CC(N)=O)o3)cc2C1
InChIInChI=1S/C22H21N5O3S2/c1-12-6-7-16-13(8-12)9-17(32-16)20-25-26-22(30-20)31-11-19-24-15-5-3-2-4-14(15)21(29)27(19)10-18(23)28/h2-5,9,12H,6-8,10-11H2,1H3,(H2,23,28)/t12-/m0/s1
InChIKeyFFQDXKQRFLRPQH-LBPRGKRZSA-N
MW467.58 g/mol
LogP3.41
Rot. Bonds6

About 2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide

2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide (PubChem CID 40953506) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
PubChem CID40953506
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Name2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
SMILESC[C@H]1CCc2sc(-c3nnc(SCc4nc5ccccc5c(=O)n4CC(N)=O)o3)cc2C1
InChIInChI=1S/C22H21N5O3S2/c1-12-6-7-16-13(8-12)9-17(32-16)20-25-26-22(30-20)31-11-19-24-15-5-3-2-4-14(15)21(29)27(19)10-18(23)28/h2-5,9,12H,6-8,10-11H2,1H3,(H2,23,28)/t12-/m0/s1
InChIKeyFFQDXKQRFLRPQH-LBPRGKRZSA-N
XLogP3.41
TPSA116.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide with MolForge

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Related Compounds

N-(methylcarbamoyl)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 40671243
ethyl N-[2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 42902733
2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole
CID 40583723
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole
CID 41258808
N-[(1S,2S)-2-methylcyclohexyl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11924768
2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 41113726
(2S)-2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40795241
(2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40795242
2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7421408
N-(2-cyanoethyl)-N-methyl-2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 40671194
(2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41242812
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole
CID 8568869

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
The IUPAC name of 2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide (CID 40953506) is 2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide.
What is the SMILES notation for 2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
The canonical SMILES for 2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide is C[C@H]1CCc2sc(-c3nnc(SCc4nc5ccccc5c(=O)n4CC(N)=O)o3)cc2C1.
What is the InChIKey of 2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
The InChIKey is FFQDXKQRFLRPQH-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-12-6-7-16-13(8-12)9-17(32-16)20-25-26-22(30-20)31-11-19-24-15-5-3-2-4-14(15)21(29)27(19)10-18(23)28/h2-5,9,12H,6-8,10-11H2,1H3,(H2,23,28)/t12-/m0/s1.
What are the key properties of 2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide has a molecular weight of 467.58 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide is sourced from PubChem (CID 40953506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).