(2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone

C31H30N2O2S2 — CID 157425406

IUPAC(2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone
SMILESCC(=O)c1c(C)nc2sc(C)c(C)c2c1-c1ccccc1.Cc1sc(N)c(C(=O)c2ccccc2)c1C
InChIInChI=1S/C18H17NOS.C13H13NOS/c1-10-13(4)21-18-15(10)17(14-8-6-5-7-9-14)16(12(3)20)11(2)19-18;1-8-9(2)16-13(14)11(8)12(15)10-6-4-3-5-7-10/h5-9H,1-4H3;3-7H,14H2,1-2H3
InChIKeyBPWZUXMLEFNVHQ-UHFFFAOYSA-N
MW526.73 g/mol
LogP8.27
Rot. Bonds4

About (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone

(2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone (PubChem CID 157425406) has the molecular formula C31H30N2O2S2 and a molecular weight of 526.73 g/mol. Its IUPAC name is (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name(2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone
PubChem CID157425406
Molecular FormulaC31H30N2O2S2
Molecular Weight526.73 g/mol
Exact Mass526.17
IUPAC Name(2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone
SMILESCC(=O)c1c(C)nc2sc(C)c(C)c2c1-c1ccccc1.Cc1sc(N)c(C(=O)c2ccccc2)c1C
InChIInChI=1S/C18H17NOS.C13H13NOS/c1-10-13(4)21-18-15(10)17(14-8-6-5-7-9-14)16(12(3)20)11(2)19-18;1-8-9(2)16-13(14)11(8)12(15)10-6-4-3-5-7-10/h5-9H,1-4H3;3-7H,14H2,1-2H3
InChIKeyBPWZUXMLEFNVHQ-UHFFFAOYSA-N
XLogP8.27
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.73
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

1-[3-amino-2-benzoyl-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridin-5-yl]ethanone
CID 14268896
methyl 2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridine-5-carboxylate
CID 54096227
1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone
CID 9499494
4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137259009
1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone
CID 174544028
1-[3-amino-2-benzoyl-6-methyl-4-(2-phenylethenyl)thieno[2,3-b]pyridin-5-yl]ethanone
CID 171136616
tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate
CID 68896637
2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid
CID 66603747
(2-amino-4,5-dimethylthiophen-3-yl)-(4-tert-butylphenyl)methanone
CID 10266082
(2-amino-4,5-dimethylthiophen-3-yl)-(2-chlorophenyl)methanone
CID 859637
(4,5-dimethyl-2-phenylthiophen-3-yl)-(4-methylphenyl)methanone
CID 132519427
3-acetyl-2-methyl-4-phenylindeno[1,2-b]pyridin-5-one
CID 949215

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone?
The IUPAC name of (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone (CID 157425406) is (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone.
What is the SMILES notation for (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone?
The canonical SMILES for (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone is CC(=O)c1c(C)nc2sc(C)c(C)c2c1-c1ccccc1.Cc1sc(N)c(C(=O)c2ccccc2)c1C.
What is the InChIKey of (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone?
The InChIKey is BPWZUXMLEFNVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS.C13H13NOS/c1-10-13(4)21-18-15(10)17(14-8-6-5-7-9-14)16(12(3)20)11(2)19-18;1-8-9(2)16-13(14)11(8)12(15)10-6-4-3-5-7-10/h5-9H,1-4H3;3-7H,14H2,1-2H3.
What are the key properties of (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone?
(2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone has a molecular weight of 526.73 g/mol, XLogP of 8.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone is sourced from PubChem (CID 157425406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).