3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C25H31Cl2N5OS — CID 90645289

IUPAC3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(N)c(C(=O)NCCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)sc2n1
InChIInChI=1S/C25H31Cl2N5OS/c1-16-15-17(2)30-25-20(16)22(28)23(34-25)24(33)29-9-4-3-5-10-31-11-13-32(14-12-31)19-8-6-7-18(26)21(19)27/h6-8,15H,3-5,9-14,28H2,1-2H3,(H,29,33)
InChIKeyYEDOJNFKHXVFHD-UHFFFAOYSA-N
MW520.53 g/mol
LogP5.52
Rot. Bonds8

About 3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 90645289) has the molecular formula C25H31Cl2N5OS and a molecular weight of 520.53 g/mol. Its IUPAC name is 3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID90645289
Molecular FormulaC25H31Cl2N5OS
Molecular Weight520.53 g/mol
Exact Mass519.16
IUPAC Name3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(N)c(C(=O)NCCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)sc2n1
InChIInChI=1S/C25H31Cl2N5OS/c1-16-15-17(2)30-25-20(16)22(28)23(34-25)24(33)29-9-4-3-5-10-31-11-13-32(14-12-31)19-8-6-7-18(26)21(19)27/h6-8,15H,3-5,9-14,28H2,1-2H3,(H,29,33)
InChIKeyYEDOJNFKHXVFHD-UHFFFAOYSA-N
XLogP5.52
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 90645289) is 3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C)c2c(N)c(C(=O)NCCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)sc2n1.
What is the InChIKey of 3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is YEDOJNFKHXVFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N5OS/c1-16-15-17(2)30-25-20(16)22(28)23(34-25)24(33)29-9-4-3-5-10-31-11-13-32(14-12-31)19-8-6-7-18(26)21(19)27/h6-8,15H,3-5,9-14,28H2,1-2H3,(H,29,33).
What are the key properties of 3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 520.53 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 90645289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).