3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide

C30H31BrN4O2S — CID 46506315

IUPAC3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide
SMILESCc1ccc(NC(=O)c2c(C)nc3sc(C(=O)NC4CCCCC4)c(N)c3c2-c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C30H31BrN4O2S/c1-16-9-14-22(17(2)15-16)35-28(36)23-18(3)33-30-25(24(23)19-10-12-20(31)13-11-19)26(32)27(38-30)29(37)34-21-7-5-4-6-8-21/h9-15,21H,4-8,32H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyHXYNLAGIYRURKJ-UHFFFAOYSA-N
MW591.58 g/mol
LogP7.55
Rot. Bonds5

About 3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide

3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide (PubChem CID 46506315) has the molecular formula C30H31BrN4O2S and a molecular weight of 591.58 g/mol. Its IUPAC name is 3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide
PubChem CID46506315
Molecular FormulaC30H31BrN4O2S
Molecular Weight591.58 g/mol
Exact Mass590.14
IUPAC Name3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide
SMILESCc1ccc(NC(=O)c2c(C)nc3sc(C(=O)NC4CCCCC4)c(N)c3c2-c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C30H31BrN4O2S/c1-16-9-14-22(17(2)15-16)35-28(36)23-18(3)33-30-25(24(23)19-10-12-20(31)13-11-19)26(32)27(38-30)29(37)34-21-7-5-4-6-8-21/h9-15,21H,4-8,32H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyHXYNLAGIYRURKJ-UHFFFAOYSA-N
XLogP7.55
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.58
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-(4-chlorophenyl)-2-N-cyclopentyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide
CID 22423558
3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-6-methyl-2-N-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-b]pyridine-2,5-dicarboxamide
CID 94850862
3-amino-4-(4-chlorophenyl)-5-N-(2,4-dimethylphenyl)-6-methyl-2-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide
CID 22423559
3-amino-N-cyclohexyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 865531
ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 46506347
3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide
CID 22431153
3-amino-5-N-(2,4-dimethylphenyl)-6-methyl-4-(5-methylfuran-2-yl)-2-N-(2-phenylethyl)thieno[2,3-b]pyridine-2,5-dicarboxamide
CID 22431144
N-cycloheptyl-2-(2,4-dimethylanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 53365497
N-[4-(cyclohexylcarbamoyl)-2-methylphenyl]-2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 55879045
3-amino-N-cycloheptyl-5-methyl-1-benzothiophene-2-carboxamide
CID 107932155
3-amino-6-(difluoromethyl)-N-(2,4-dimethylphenyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide
CID 3621469
3-amino-N-cyclohexyl-4-(2-hydroxypropyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 70852595

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide?
The IUPAC name of 3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide (CID 46506315) is 3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide.
What is the SMILES notation for 3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide?
The canonical SMILES for 3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide is Cc1ccc(NC(=O)c2c(C)nc3sc(C(=O)NC4CCCCC4)c(N)c3c2-c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of 3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide?
The InChIKey is HXYNLAGIYRURKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN4O2S/c1-16-9-14-22(17(2)15-16)35-28(36)23-18(3)33-30-25(24(23)19-10-12-20(31)13-11-19)26(32)27(38-30)29(37)34-21-7-5-4-6-8-21/h9-15,21H,4-8,32H2,1-3H3,(H,34,37)(H,35,36).
What are the key properties of 3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide?
3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide has a molecular weight of 591.58 g/mol, XLogP of 7.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-bromophenyl)-2-N-cyclohexyl-5-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 46506315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).