[2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide

C23H20ClN5OS — CID 156544056

IUPAC[2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide
SMILESN#CNCC(C=O)c1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2SCCC3)cc1
InChIInChI=1S/C23H20ClN5OS/c24-18-4-1-3-16(11-18)22-28-20-5-2-10-31-21(20)23(29-22)27-19-8-6-15(7-9-19)17(13-30)12-26-14-25/h1,3-4,6-9,11,13,17,26H,2,5,10,12H2,(H,27,28,29)
InChIKeyVJATUBBEJOMQAS-UHFFFAOYSA-N
MW449.97 g/mol
LogP4.93
Rot. Bonds7

About [2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide

[2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide (PubChem CID 156544056) has the molecular formula C23H20ClN5OS and a molecular weight of 449.97 g/mol. Its IUPAC name is [2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide.

Molecular Properties

Compound Name[2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide
PubChem CID156544056
Molecular FormulaC23H20ClN5OS
Molecular Weight449.97 g/mol
Exact Mass449.11
IUPAC Name[2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide
SMILESN#CNCC(C=O)c1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2SCCC3)cc1
InChIInChI=1S/C23H20ClN5OS/c24-18-4-1-3-16(11-18)22-28-20-5-2-10-31-21(20)23(29-22)27-19-8-6-15(7-9-19)17(13-30)12-26-14-25/h1,3-4,6-9,11,13,17,26H,2,5,10,12H2,(H,27,28,29)
InChIKeyVJATUBBEJOMQAS-UHFFFAOYSA-N
XLogP4.93
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.97
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide?
The IUPAC name of [2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide (CID 156544056) is [2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide.
What is the SMILES notation for [2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide?
The canonical SMILES for [2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide is N#CNCC(C=O)c1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2SCCC3)cc1.
What is the InChIKey of [2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide?
The InChIKey is VJATUBBEJOMQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5OS/c24-18-4-1-3-16(11-18)22-28-20-5-2-10-31-21(20)23(29-22)27-19-8-6-15(7-9-19)17(13-30)12-26-14-25/h1,3-4,6-9,11,13,17,26H,2,5,10,12H2,(H,27,28,29).
What are the key properties of [2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide?
[2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide has a molecular weight of 449.97 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide is sourced from PubChem (CID 156544056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).