3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid

C23H27N5O3S — CID 175592708

IUPAC3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid
SMILESCc1cc(N2CCCN(c3ccc(C(=O)N(C)C)cc3)CC2)c2c(N)c(C(=O)O)sc2n1
InChIInChI=1S/C23H27N5O3S/c1-14-13-17(18-19(24)20(23(30)31)32-21(18)25-14)28-10-4-9-27(11-12-28)16-7-5-15(6-8-16)22(29)26(2)3/h5-8,13H,4,9-12,24H2,1-3H3,(H,30,31)
InChIKeyGELKTVVMYWJCKH-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.30
Rot. Bonds4

About 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid

3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 175592708) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID175592708
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid
SMILESCc1cc(N2CCCN(c3ccc(C(=O)N(C)C)cc3)CC2)c2c(N)c(C(=O)O)sc2n1
InChIInChI=1S/C23H27N5O3S/c1-14-13-17(18-19(24)20(23(30)31)32-21(18)25-14)28-10-4-9-27(11-12-28)16-7-5-15(6-8-16)22(29)26(2)3/h5-8,13H,4,9-12,24H2,1-3H3,(H,30,31)
InChIKeyGELKTVVMYWJCKH-UHFFFAOYSA-N
XLogP3.30
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide
CID 165087988
3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid;hydrochloride
CID 43810775
3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 69363221
3-amino-4-[4-[4-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 11496671
1-[4-[4-(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 87048490
3-amino-N,N-dimethyl-4-(4-methylpiperazin-1-yl)benzamide
CID 82990188
3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide
CID 82993380
4-[4-(6-cyanoquinolin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide
CID 146403430
3-amino-4-methyl-6-morpholin-4-ylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269064
4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide
CID 154673176
(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 23859628
3-amino-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269266

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid (CID 175592708) is 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid is Cc1cc(N2CCCN(c3ccc(C(=O)N(C)C)cc3)CC2)c2c(N)c(C(=O)O)sc2n1.
What is the InChIKey of 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is GELKTVVMYWJCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-14-13-17(18-19(24)20(23(30)31)32-21(18)25-14)28-10-4-9-27(11-12-28)16-7-5-15(6-8-16)22(29)26(2)3/h5-8,13H,4,9-12,24H2,1-3H3,(H,30,31).
What are the key properties of 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid?
3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 453.57 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 175592708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).