2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone

C40H39N5O3S — CID 158629479

IUPAC2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone
SMILESCC(=O)c1cccs1.CN1Cc2ccccc2C1=O.Cc1c[nH]c2ccccc12.Cc1cn2ccccc2n1.Cc1nc2ccccc2o1
InChIInChI=1S/C9H9NO.C9H9N.C8H8N2.C8H7NO.C6H6OS/c1-10-6-7-4-2-3-5-8(7)9(10)11;1-7-6-10-9-5-3-2-4-8(7)9;1-7-6-10-5-3-2-4-8(10)9-7;1-6-9-7-4-2-3-5-8(7)10-6;1-5(7)6-3-2-4-8-6/h2-5H,6H2,1H3;2-6,10H,1H3;2-6H,1H3;2-5H,1H3;2-4H,1H3
InChIKeyHYZYDPSTWGMOFN-UHFFFAOYSA-N
MW669.85 g/mol
LogP9.48
Rot. Bonds1

About 2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone

2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone (PubChem CID 158629479) has the molecular formula C40H39N5O3S and a molecular weight of 669.85 g/mol. Its IUPAC name is 2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone
PubChem CID158629479
Molecular FormulaC40H39N5O3S
Molecular Weight669.85 g/mol
Exact Mass669.28
IUPAC Name2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone
SMILESCC(=O)c1cccs1.CN1Cc2ccccc2C1=O.Cc1c[nH]c2ccccc12.Cc1cn2ccccc2n1.Cc1nc2ccccc2o1
InChIInChI=1S/C9H9NO.C9H9N.C8H8N2.C8H7NO.C6H6OS/c1-10-6-7-4-2-3-5-8(7)9(10)11;1-7-6-10-9-5-3-2-4-8(7)9;1-7-6-10-5-3-2-4-8(10)9-7;1-6-9-7-4-2-3-5-8(7)10-6;1-5(7)6-3-2-4-8-6/h2-5H,6H2,1H3;2-6,10H,1H3;2-6H,1H3;2-5H,1H3;2-4H,1H3
InChIKeyHYZYDPSTWGMOFN-UHFFFAOYSA-N
XLogP9.48
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone with MolForge

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Related Compounds

N-methyl-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide
CID 155547142
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]thiophene-2-carboxamide
CID 169552591
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]thiophene-2-carboxamide
CID 169552643
N-methyl-2-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide
CID 155564709
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(1,3-benzoxazol-2-ylmethyl)thiophene-2-carboxamide
CID 169552533
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(1,3-benzoxazol-2-ylmethyl)-5-methylthiophene-2-carboxamide
CID 169552600
n-[4-(4-Amino-7-{(1e)-3-[(1h-benzimidazol-4-ylmethyl)amino]prop-1-enyl}thieno[3,2-c]pyridin-3-yl)-2-methoxyphenyl]-1-methyl-1h-indole-2-carboxamide
CID 68678346
N-[4-[4-amino-7-[3-(1H-benzimidazol-4-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 68678348
N-[4-[4-amino-7-[(E)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 69283872
N-[4-[4-amino-7-[3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 69283877
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole
CID 70103853

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone?
The IUPAC name of 2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone (CID 158629479) is 2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone.
What is the SMILES notation for 2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone?
The canonical SMILES for 2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone is CC(=O)c1cccs1.CN1Cc2ccccc2C1=O.Cc1c[nH]c2ccccc12.Cc1cn2ccccc2n1.Cc1nc2ccccc2o1.
What is the InChIKey of 2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone?
The InChIKey is HYZYDPSTWGMOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO.C9H9N.C8H8N2.C8H7NO.C6H6OS/c1-10-6-7-4-2-3-5-8(7)9(10)11;1-7-6-10-9-5-3-2-4-8(7)9;1-7-6-10-5-3-2-4-8(10)9-7;1-6-9-7-4-2-3-5-8(7)10-6;1-5(7)6-3-2-4-8-6/h2-5H,6H2,1H3;2-6,10H,1H3;2-6H,1H3;2-5H,1H3;2-4H,1H3.
What are the key properties of 2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone?
2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone has a molecular weight of 669.85 g/mol, XLogP of 9.48, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone is sourced from PubChem (CID 158629479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).