4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine

C17H17N5O2S — CID 28848223

IUPAC4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1cccc(-c2csc3ncnc(N4CCCNCC4)c23)c1
InChIInChI=1S/C17H17N5O2S/c23-22(24)13-4-1-3-12(9-13)14-10-25-17-15(14)16(19-11-20-17)21-7-2-5-18-6-8-21/h1,3-4,9-11,18H,2,5-8H2
InChIKeyPJCMHSPFDOATMS-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.07
Rot. Bonds3

About 4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine

4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine (PubChem CID 28848223) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine
PubChem CID28848223
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1cccc(-c2csc3ncnc(N4CCCNCC4)c23)c1
InChIInChI=1S/C17H17N5O2S/c23-22(24)13-4-1-3-12(9-13)14-10-25-17-15(14)16(19-11-20-17)21-7-2-5-18-6-8-21/h1,3-4,9-11,18H,2,5-8H2
InChIKeyPJCMHSPFDOATMS-UHFFFAOYSA-N
XLogP3.07
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.07
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 4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine (CID 28848223) is 4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine is O=[N+]([O-])c1cccc(-c2csc3ncnc(N4CCCNCC4)c23)c1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine?
The InChIKey is PJCMHSPFDOATMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c23-22(24)13-4-1-3-12(9-13)14-10-25-17-15(14)16(19-11-20-17)21-7-2-5-18-6-8-21/h1,3-4,9-11,18H,2,5-8H2.
What are the key properties of 4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine?
4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine has a molecular weight of 355.42 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 28848223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).