2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine

C15H13ClN4O2S — CID 18460434

IUPAC2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(NCc3cccc([N+](=O)[O-])c3)nc(Cl)nc2s1
InChIInChI=1S/C15H13ClN4O2S/c1-2-11-7-12-13(18-15(16)19-14(12)23-11)17-8-9-4-3-5-10(6-9)20(21)22/h3-7H,2,8H2,1H3,(H,17,18,19)
InChIKeyORHPZUUCTWMFRI-UHFFFAOYSA-N
MW348.82 g/mol
LogP4.43
Rot. Bonds5

About 2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine

2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460434) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is 2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID18460434
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Name2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(NCc3cccc([N+](=O)[O-])c3)nc(Cl)nc2s1
InChIInChI=1S/C15H13ClN4O2S/c1-2-11-7-12-13(18-15(16)19-14(12)23-11)17-8-9-4-3-5-10(6-9)20(21)22/h3-7H,2,8H2,1H3,(H,17,18,19)
InChIKeyORHPZUUCTWMFRI-UHFFFAOYSA-N
XLogP4.43
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine 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 2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine (CID 18460434) is 2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine is CCc1cc2c(NCc3cccc([N+](=O)[O-])c3)nc(Cl)nc2s1.
What is the InChIKey of 2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ORHPZUUCTWMFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c1-2-11-7-12-13(18-15(16)19-14(12)23-11)17-8-9-4-3-5-10(6-9)20(21)22/h3-7H,2,8H2,1H3,(H,17,18,19).
What are the key properties of 2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine?
2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 348.82 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).