3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide

C25H22ClN3O2S — CID 4917517

IUPAC3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)NCc3ccc(Cl)cc3)c(NC(=O)c3ccccc3)c2c(C)c1C
InChIInChI=1S/C25H22ClN3O2S/c1-14-15(2)20-21(29-23(30)18-7-5-4-6-8-18)22(32-25(20)28-16(14)3)24(31)27-13-17-9-11-19(26)12-10-17/h4-12H,13H2,1-3H3,(H,27,31)(H,29,30)
InChIKeySNHRINJKAVMSIG-UHFFFAOYSA-N
MW463.99 g/mol
LogP6.06
Rot. Bonds5

About 3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide

3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 4917517) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID4917517
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)NCc3ccc(Cl)cc3)c(NC(=O)c3ccccc3)c2c(C)c1C
InChIInChI=1S/C25H22ClN3O2S/c1-14-15(2)20-21(29-23(30)18-7-5-4-6-8-18)22(32-25(20)28-16(14)3)24(31)27-13-17-9-11-19(26)12-10-17/h4-12H,13H2,1-3H3,(H,27,31)(H,29,30)
InChIKeySNHRINJKAVMSIG-UHFFFAOYSA-N
XLogP6.06
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[(4-chlorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 714286
(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)phenylmethanone
CID 683024
3-amino-N-(4-fluorophenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 712295
2-(1-Piperidinylcarbonyl)-5,6,7,8-tetrahydrothieno(2,3-B)quinolin-3-amine
CID 697512
6-Phenyl-2-(pyrrolidine-1-carbonyl)thieno(2,3-b)pyridin-3-amine
CID 3726387
3-Amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 734373
(3-Amino-4,5,6-trimethylthieno[2,3-b]pyridin-2-yl)(phenyl)methanone
CID 682264
3-amino-N-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide
CID 680201
(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)(4-chlorophenyl)methanone
CID 698106
3-amino-N-(4-chlorobenzyl)-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1004121
3-amino-N-(2,6-difluorophenyl)-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 1508263
3-amino-N-benzyl-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 1541121

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide (CID 4917517) is 3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide is Cc1nc2sc(C(=O)NCc3ccc(Cl)cc3)c(NC(=O)c3ccccc3)c2c(C)c1C.
What is the InChIKey of 3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is SNHRINJKAVMSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-14-15(2)20-21(29-23(30)18-7-5-4-6-8-18)22(32-25(20)28-16(14)3)24(31)27-13-17-9-11-19(26)12-10-17/h4-12H,13H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of 3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide?
3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 463.99 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-N-[(4-chlorophenyl)methyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 4917517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).