N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline

C15H17N3O2S — CID 80789876

IUPACN-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline
SMILESCNc1cccc(N2CCc3sccc3C2C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O2S/c1-10-11-7-9-21-14(11)6-8-17(10)13-5-3-4-12(16-2)15(13)18(19)20/h3-5,7,9-10,16H,6,8H2,1-2H3
InChIKeyKBWNIDLYYWMLOG-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.82
Rot. Bonds3

About N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline

N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline (PubChem CID 80789876) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline
PubChem CID80789876
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline
SMILESCNc1cccc(N2CCc3sccc3C2C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O2S/c1-10-11-7-9-21-14(11)6-8-17(10)13-5-3-4-12(16-2)15(13)18(19)20/h3-5,7,9-10,16H,6,8H2,1-2H3
InChIKeyKBWNIDLYYWMLOG-UHFFFAOYSA-N
XLogP3.82
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline?
The IUPAC name of N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline (CID 80789876) is N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline.
What is the SMILES notation for N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline?
The canonical SMILES for N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline is CNc1cccc(N2CCc3sccc3C2C)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline?
The InChIKey is KBWNIDLYYWMLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10-11-7-9-21-14(11)6-8-17(10)13-5-3-4-12(16-2)15(13)18(19)20/h3-5,7,9-10,16H,6,8H2,1-2H3.
What are the key properties of N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline?
N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline has a molecular weight of 303.39 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline is sourced from PubChem (CID 80789876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).