N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide

C23H24N4O2S — CID 94843048

IUPACN-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cn3cnc4ccccc4c3=O)c2C#N)C1
InChIInChI=1S/C23H24N4O2S/c1-23(2,3)14-8-9-15-17(11-24)21(30-19(15)10-14)26-20(28)12-27-13-25-18-7-5-4-6-16(18)22(27)29/h4-7,13-14H,8-10,12H2,1-3H3,(H,26,28)/t14-/m1/s1
InChIKeyGRPDYRHWFPKUEC-CQSZACIVSA-N
MW420.54 g/mol
LogP4.12
Rot. Bonds3

About N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide

N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide (PubChem CID 94843048) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide
PubChem CID94843048
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC NameN-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cn3cnc4ccccc4c3=O)c2C#N)C1
InChIInChI=1S/C23H24N4O2S/c1-23(2,3)14-8-9-15-17(11-24)21(30-19(15)10-14)26-20(28)12-27-13-25-18-7-5-4-6-16(18)22(27)29/h4-7,13-14H,8-10,12H2,1-3H3,(H,26,28)/t14-/m1/s1
InChIKeyGRPDYRHWFPKUEC-CQSZACIVSA-N
XLogP4.12
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide
CID 39378532
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 5191150
methyl (6S)-6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9369360
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
CID 2056584
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3604497
1-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 177230191
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 2231176
ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4809011
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide
CID 3900815
2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 4984773
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22195321
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 71904534

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide (CID 94843048) is N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide is CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cn3cnc4ccccc4c3=O)c2C#N)C1.
What is the InChIKey of N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide?
The InChIKey is GRPDYRHWFPKUEC-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-23(2,3)14-8-9-15-17(11-24)21(30-19(15)10-14)26-20(28)12-27-13-25-18-7-5-4-6-16(18)22(27)29/h4-7,13-14H,8-10,12H2,1-3H3,(H,26,28)/t14-/m1/s1.
What are the key properties of N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide?
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide has a molecular weight of 420.54 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 94843048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).