N-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine

C16H21N3O4S2 — CID 86717423

IUPACN-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine
SMILESCS(=O)(=O)CCC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C16H21N3O4S2/c1-25(22,23)9-7-11-2-4-12(5-3-11)18-15-14(19(20)21)10-17-13-6-8-24-16(13)15/h6,8,10-12H,2-5,7,9H2,1H3,(H,17,18)
InChIKeyLYGRHIUEYKHVIH-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.61
Rot. Bonds6

About N-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine

N-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine (PubChem CID 86717423) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound NameN-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine
PubChem CID86717423
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC NameN-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine
SMILESCS(=O)(=O)CCC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C16H21N3O4S2/c1-25(22,23)9-7-11-2-4-12(5-3-11)18-15-14(19(20)21)10-17-13-6-8-24-16(13)15/h6,8,10-12H,2-5,7,9H2,1H3,(H,17,18)
InChIKeyLYGRHIUEYKHVIH-UHFFFAOYSA-N
XLogP3.61
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine?
The IUPAC name of N-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine (CID 86717423) is N-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for N-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine?
The canonical SMILES for N-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine is CS(=O)(=O)CCC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1.
What is the InChIKey of N-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine?
The InChIKey is LYGRHIUEYKHVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-25(22,23)9-7-11-2-4-12(5-3-11)18-15-14(19(20)21)10-17-13-6-8-24-16(13)15/h6,8,10-12H,2-5,7,9H2,1H3,(H,17,18).
What are the key properties of N-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine?
N-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine has a molecular weight of 383.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylsulfonylethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 86717423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).