3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C21H23ClN4O3S — CID 155520791

IUPAC3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(Oc2ccc(CCCC(=O)N(C)C)cc2Cl)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C21H23ClN4O3S/c1-11-9-15(17-18(23)19(20(24)28)30-21(17)25-11)29-14-8-7-12(10-13(14)22)5-4-6-16(27)26(2)3/h7-10H,4-6,23H2,1-3H3,(H2,24,28)
InChIKeyLJGZQDJIMMSKEL-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.14
Rot. Bonds7

About 3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155520791) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID155520791
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(Oc2ccc(CCCC(=O)N(C)C)cc2Cl)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C21H23ClN4O3S/c1-11-9-15(17-18(23)19(20(24)28)30-21(17)25-11)29-14-8-7-12(10-13(14)22)5-4-6-16(27)26(2)3/h7-10H,4-6,23H2,1-3H3,(H2,24,28)
InChIKeyLJGZQDJIMMSKEL-UHFFFAOYSA-N
XLogP4.14
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 155520791) is 3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1cc(Oc2ccc(CCCC(=O)N(C)C)cc2Cl)c2c(N)c(C(N)=O)sc2n1.
What is the InChIKey of 3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is LJGZQDJIMMSKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-11-9-15(17-18(23)19(20(24)28)30-21(17)25-11)29-14-8-7-12(10-13(14)22)5-4-6-16(27)26(2)3/h7-10H,4-6,23H2,1-3H3,(H2,24,28).
What are the key properties of 3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 446.96 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-chloro-4-[4-(dimethylamino)-4-oxobutyl]phenoxy]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155520791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).