methyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

C22H23N3O3S2 — CID 42435271

IUPACmethyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCSCC3)ccc2c1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23N3O3S2/c1-14-3-5-15(6-4-14)20(26)24-18-17-8-7-16(13-25-9-11-29-12-10-25)23-21(17)30-19(18)22(27)28-2/h3-8H,9-13H2,1-2H3,(H,24,26)
InChIKeyVZINMRBANXOJRM-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.19
Rot. Bonds5

About methyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

methyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 42435271) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is methyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID42435271
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Namemethyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCSCC3)ccc2c1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23N3O3S2/c1-14-3-5-15(6-4-14)20(26)24-18-17-8-7-16(13-25-9-11-29-12-10-25)23-21(17)30-19(18)22(27)28-2/h3-8H,9-13H2,1-2H3,(H,24,26)
InChIKeyVZINMRBANXOJRM-UHFFFAOYSA-N
XLogP4.19
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate 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 methyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate (CID 42435271) is methyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN3CCSCC3)ccc2c1NC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is VZINMRBANXOJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-14-3-5-15(6-4-14)20(26)24-18-17-8-7-16(13-25-9-11-29-12-10-25)23-21(17)30-19(18)22(27)28-2/h3-8H,9-13H2,1-2H3,(H,24,26).
What are the key properties of methyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 441.58 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylbenzoyl)amino]-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 42435271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).