6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine

C23H15N5O2S3 — CID 4829364

IUPAC6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccccc1Sc1sc2ncnc(NN=Cc3cccs3)c2c1-c1ccccc1
InChIInChI=1S/C23H15N5O2S3/c29-28(30)17-10-4-5-11-18(17)32-23-19(15-7-2-1-3-8-15)20-21(24-14-25-22(20)33-23)27-26-13-16-9-6-12-31-16/h1-14H,(H,24,25,27)
InChIKeyLGMXDRCDTPFCFJ-UHFFFAOYSA-N
MW489.61 g/mol
LogP6.93
Rot. Bonds7

About 6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine

6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 4829364) has the molecular formula C23H15N5O2S3 and a molecular weight of 489.61 g/mol. Its IUPAC name is 6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine
PubChem CID4829364
Molecular FormulaC23H15N5O2S3
Molecular Weight489.61 g/mol
Exact Mass489.04
IUPAC Name6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccccc1Sc1sc2ncnc(NN=Cc3cccs3)c2c1-c1ccccc1
InChIInChI=1S/C23H15N5O2S3/c29-28(30)17-10-4-5-11-18(17)32-23-19(15-7-2-1-3-8-15)20-21(24-14-25-22(20)33-23)27-26-13-16-9-6-12-31-16/h1-14H,(H,24,25,27)
InChIKeyLGMXDRCDTPFCFJ-UHFFFAOYSA-N
XLogP6.93
TPSA93.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine (CID 4829364) is 6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine is O=[N+]([O-])c1ccccc1Sc1sc2ncnc(NN=Cc3cccs3)c2c1-c1ccccc1.
What is the InChIKey of 6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is LGMXDRCDTPFCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O2S3/c29-28(30)17-10-4-5-11-18(17)32-23-19(15-7-2-1-3-8-15)20-21(24-14-25-22(20)33-23)27-26-13-16-9-6-12-31-16/h1-14H,(H,24,25,27).
What are the key properties of 6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine?
6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 489.61 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-nitrophenyl)sulfanyl-5-phenyl-N-(thiophen-2-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4829364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).