5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine

C19H23N5O2S2 — CID 172960707

IUPAC5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine
SMILESNC1=C(/C=N\Nc2cccc(SO)c2)OCc2sc(CN3CCNCC3)cc21
InChIInChI=1S/C19H23N5O2S2/c20-19-16-9-15(11-24-6-4-21-5-7-24)27-18(16)12-26-17(19)10-22-23-13-2-1-3-14(8-13)28-25/h1-3,8-10,21,23,25H,4-7,11-12,20H2/b22-10-
InChIKeyYAINELHFUXQEDA-YVNNLAQVSA-N
MW417.56 g/mol
LogP2.97
Rot. Bonds6

About 5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine

5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine (PubChem CID 172960707) has the molecular formula C19H23N5O2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine.

Molecular Properties

Compound Name5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine
PubChem CID172960707
Molecular FormulaC19H23N5O2S2
Molecular Weight417.56 g/mol
Exact Mass417.13
IUPAC Name5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine
SMILESNC1=C(/C=N\Nc2cccc(SO)c2)OCc2sc(CN3CCNCC3)cc21
InChIInChI=1S/C19H23N5O2S2/c20-19-16-9-15(11-24-6-4-21-5-7-24)27-18(16)12-26-17(19)10-22-23-13-2-1-3-14(8-13)28-25/h1-3,8-10,21,23,25H,4-7,11-12,20H2/b22-10-
InChIKeyYAINELHFUXQEDA-YVNNLAQVSA-N
XLogP2.97
TPSA95.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine?
The IUPAC name of 5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine (CID 172960707) is 5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine.
What is the SMILES notation for 5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine?
The canonical SMILES for 5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine is NC1=C(/C=N\Nc2cccc(SO)c2)OCc2sc(CN3CCNCC3)cc21.
What is the InChIKey of 5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine?
The InChIKey is YAINELHFUXQEDA-YVNNLAQVSA-N. The full InChI is InChI=1S/C19H23N5O2S2/c20-19-16-9-15(11-24-6-4-21-5-7-24)27-18(16)12-26-17(19)10-22-23-13-2-1-3-14(8-13)28-25/h1-3,8-10,21,23,25H,4-7,11-12,20H2/b22-10-.
What are the key properties of 5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine?
5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine has a molecular weight of 417.56 g/mol, XLogP of 2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine is sourced from PubChem (CID 172960707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).