N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine

C17H15N3O2S — CID 9030903

IUPACN-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine
SMILESCc1ccc([C@H](Nc2ncccc2[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C17H15N3O2S/c1-12-6-8-13(9-7-12)16(15-5-3-11-23-15)19-17-14(20(21)22)4-2-10-18-17/h2-11,16H,1H3,(H,18,19)/t16-/m0/s1
InChIKeyNNDIKUKXOLGDRX-INIZCTEOSA-N
MW325.39 g/mol
LogP4.56
Rot. Bonds5

About N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine

N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine (PubChem CID 9030903) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine
PubChem CID9030903
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC NameN-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine
SMILESCc1ccc([C@H](Nc2ncccc2[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C17H15N3O2S/c1-12-6-8-13(9-7-12)16(15-5-3-11-23-15)19-17-14(20(21)22)4-2-10-18-17/h2-11,16H,1H3,(H,18,19)/t16-/m0/s1
InChIKeyNNDIKUKXOLGDRX-INIZCTEOSA-N
XLogP4.56
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.56
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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Related Compounds

3-nitro-N-(1-thiophen-2-ylethyl)pyridin-2-amine
CID 43397780
4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide
CID 9026086
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
CID 24613770
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine
CID 26437363
N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide
CID 8816308
N-methyl-3-nitropyridin-2-amine
CID 556349
N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051915
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 46560982
3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 82025045
(2R)-N,3,3-trimethyl-2-[(3-nitro-2-pyridinyl)amino]butanamide
CID 28908227
(3-nitro-2-pyridinyl)hydrazine
CID 3578935

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine (CID 9030903) is N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine is Cc1ccc([C@H](Nc2ncccc2[N+](=O)[O-])c2cccs2)cc1.
What is the InChIKey of N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine?
The InChIKey is NNDIKUKXOLGDRX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-12-6-8-13(9-7-12)16(15-5-3-11-23-15)19-17-14(20(21)22)4-2-10-18-17/h2-11,16H,1H3,(H,18,19)/t16-/m0/s1.
What are the key properties of N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine?
N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine has a molecular weight of 325.39 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 9030903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).