1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea

C27H37N3OS3 — CID 54052098

IUPAC1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea
SMILESCCCCCC(CNC(=O)Nc1c(SCC)cc(C)nc1SCC)c1csc2ccc(C)cc12
InChIInChI=1S/C27H37N3OS3/c1-6-9-10-11-20(22-17-34-23-13-12-18(4)14-21(22)23)16-28-27(31)30-25-24(32-7-2)15-19(5)29-26(25)33-8-3/h12-15,17,20H,6-11,16H2,1-5H3,(H2,28,30,31)
InChIKeyLTPMMTMMSNFCPG-UHFFFAOYSA-N
MW515.81 g/mol
LogP8.62
Rot. Bonds12

About 1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea

1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea (PubChem CID 54052098) has the molecular formula C27H37N3OS3 and a molecular weight of 515.81 g/mol. Its IUPAC name is 1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea.

Molecular Properties

Compound Name1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea
PubChem CID54052098
Molecular FormulaC27H37N3OS3
Molecular Weight515.81 g/mol
Exact Mass515.21
IUPAC Name1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea
SMILESCCCCCC(CNC(=O)Nc1c(SCC)cc(C)nc1SCC)c1csc2ccc(C)cc12
InChIInChI=1S/C27H37N3OS3/c1-6-9-10-11-20(22-17-34-23-13-12-18(4)14-21(22)23)16-28-27(31)30-25-24(32-7-2)15-19(5)29-26(25)33-8-3/h12-15,17,20H,6-11,16H2,1-5H3,(H2,28,30,31)
InChIKeyLTPMMTMMSNFCPG-UHFFFAOYSA-N
XLogP8.62
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.81
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea 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 1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea?
The IUPAC name of 1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea (CID 54052098) is 1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea.
What is the SMILES notation for 1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea?
The canonical SMILES for 1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea is CCCCCC(CNC(=O)Nc1c(SCC)cc(C)nc1SCC)c1csc2ccc(C)cc12.
What is the InChIKey of 1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea?
The InChIKey is LTPMMTMMSNFCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3OS3/c1-6-9-10-11-20(22-17-34-23-13-12-18(4)14-21(22)23)16-28-27(31)30-25-24(32-7-2)15-19(5)29-26(25)33-8-3/h12-15,17,20H,6-11,16H2,1-5H3,(H2,28,30,31).
What are the key properties of 1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea?
1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea has a molecular weight of 515.81 g/mol, XLogP of 8.62, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea is sourced from PubChem (CID 54052098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).