ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate

C21H21Cl2N5O4S — CID 23289723

About ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 23289723) has the molecular formula C21H21Cl2N5O4S and a molecular weight of 510.40 g/mol. Its IUPAC name is ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
• PubChem CID: 23289723
• Molecular Formula: C21H21Cl2N5O4S
• Molecular Weight: 510.40 g/mol
• Exact Mass: 509.07
• IUPAC Name: ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2nc(NCc3ccc(Cl)c(Cl)c3)c3cc([N+](=O)[O-])sc3n2)CC1
• InChI: InChI=1S/C21H21Cl2N5O4S/c1-2-32-20(29)13-5-7-27(8-6-13)21-25-18(14-10-17(28(30)31)33-19(14)26-21)24-11-12-3-4-15(22)16(23)9-12/h3-4,9-10,13H,2,5-8,11H2,1H3,(H,24,25,26)
• InChIKey: MKIIQMHHLCOYAY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 110.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (CID 23289723) is ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(NCc3ccc(Cl)c(Cl)c3)c3cc([N+](=O)[O-])sc3n2)CC1.

What is the InChIKey of ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?

The InChIKey is MKIIQMHHLCOYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O4S/c1-2-32-20(29)13-5-7-27(8-6-13)21-25-18(14-10-17(28(30)31)33-19(14)26-21)24-11-12-3-4-15(22)16(23)9-12/h3-4,9-10,13H,2,5-8,11H2,1H3,(H,24,25,26).

What are the key properties of ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?

ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 510.40 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23289723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).