[2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone

C22H32N2OS3 — CID 70093373

IUPAC[2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone
SMILESCC(C)(CCCCCN)SCC(C)(C)Sc1ncccc1C(=O)c1cccs1
InChIInChI=1S/C22H32N2OS3/c1-21(2,12-6-5-7-13-23)27-16-22(3,4)28-20-17(10-8-14-24-20)19(25)18-11-9-15-26-18/h8-11,14-15H,5-7,12-13,16,23H2,1-4H3
InChIKeyHZKQMVRCQDDDOC-UHFFFAOYSA-N
MW436.71 g/mol
LogP6.28
Rot. Bonds12

About [2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone

[2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone (PubChem CID 70093373) has the molecular formula C22H32N2OS3 and a molecular weight of 436.71 g/mol. Its IUPAC name is [2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone
PubChem CID70093373
Molecular FormulaC22H32N2OS3
Molecular Weight436.71 g/mol
Exact Mass436.17
IUPAC Name[2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone
SMILESCC(C)(CCCCCN)SCC(C)(C)Sc1ncccc1C(=O)c1cccs1
InChIInChI=1S/C22H32N2OS3/c1-21(2,12-6-5-7-13-23)27-16-22(3,4)28-20-17(10-8-14-24-20)19(25)18-11-9-15-26-18/h8-11,14-15H,5-7,12-13,16,23H2,1-4H3
InChIKeyHZKQMVRCQDDDOC-UHFFFAOYSA-N
XLogP6.28
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 56.28
H-Bond Donors ≤ 51
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 [2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone?
The IUPAC name of [2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone (CID 70093373) is [2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone is CC(C)(CCCCCN)SCC(C)(C)Sc1ncccc1C(=O)c1cccs1.
What is the InChIKey of [2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone?
The InChIKey is HZKQMVRCQDDDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2OS3/c1-21(2,12-6-5-7-13-23)27-16-22(3,4)28-20-17(10-8-14-24-20)19(25)18-11-9-15-26-18/h8-11,14-15H,5-7,12-13,16,23H2,1-4H3.
What are the key properties of [2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone?
[2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone has a molecular weight of 436.71 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(7-amino-2-methylheptan-2-yl)sulfanyl-2-methylpropan-2-yl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 70093373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).