6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide

C22H25ClN4OS — CID 153311029

IUPAC6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1c(C(=O)NCCc2ccc(N3CCN(C)CC3)cc2)sc2nc(Cl)ccc12
InChIInChI=1S/C22H25ClN4OS/c1-15-18-7-8-19(23)25-22(18)29-20(15)21(28)24-10-9-16-3-5-17(6-4-16)27-13-11-26(2)12-14-27/h3-8H,9-14H2,1-2H3,(H,24,28)
InChIKeyDXRBWXLCAOGQMS-UHFFFAOYSA-N
MW428.99 g/mol
LogP3.98
Rot. Bonds5

About 6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide

6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 153311029) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is 6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID153311029
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1c(C(=O)NCCc2ccc(N3CCN(C)CC3)cc2)sc2nc(Cl)ccc12
InChIInChI=1S/C22H25ClN4OS/c1-15-18-7-8-19(23)25-22(18)29-20(15)21(28)24-10-9-16-3-5-17(6-4-16)27-13-11-26(2)12-14-27/h3-8H,9-14H2,1-2H3,(H,24,28)
InChIKeyDXRBWXLCAOGQMS-UHFFFAOYSA-N
XLogP3.98
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(4-chlorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 714286
1-{[(5-chlorothiophen-2-yl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801159
3-amino-N-(4-chlorobenzyl)-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1004121
Dopamine D2 receptor agonist-2
CID 90645289
3-benzamido-N-benzyl-5-chloro-N,4,6-trimethylthieno[2,3-b]pyridine-2-carboxamide
CID 4916510
3-(Benzoylamino)-N-(4-chlorobenzyl)-4,5,6-trimethylthieno[2,3-B]pyridine-2-carboxamide
CID 4917517
5-(4-Chlorophenyl)-13-(cyclopropylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16118397
5-(4-Chlorophenyl)-13-(ethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16118398
13-(Ethylamino)-5-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16118535
5-(4-Chlorophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16118540
N-((3R,4S)-1-acetyl-4-(5-chloro-1H-indole-2-carboxamido)piperidin-3-yl)-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamide
CID 25015739
N-[(3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-1-propanoylpiperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 44454984

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide (CID 153311029) is 6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide is Cc1c(C(=O)NCCc2ccc(N3CCN(C)CC3)cc2)sc2nc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is DXRBWXLCAOGQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-15-18-7-8-19(23)25-22(18)29-20(15)21(28)24-10-9-16-3-5-17(6-4-16)27-13-11-26(2)12-14-27/h3-8H,9-14H2,1-2H3,(H,24,28).
What are the key properties of 6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?
6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 428.99 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 153311029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).