1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol

C14H13N5O2S2 — CID 171919201

IUPAC1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol
SMILESNn1c(S)ccc1-c1cc(-c2ccc(S)n2N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N5O2S2/c15-17-11(1-3-13(17)22)8-5-9(7-10(6-8)19(20)21)12-2-4-14(23)18(12)16/h1-7,22-23H,15-16H2
InChIKeyPESRNADOTJDBLJ-UHFFFAOYSA-N
MW347.43 g/mol
LogP2.54
Rot. Bonds3

About 1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol

1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol (PubChem CID 171919201) has the molecular formula C14H13N5O2S2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol.

Molecular Properties

Compound Name1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol
PubChem CID171919201
Molecular FormulaC14H13N5O2S2
Molecular Weight347.43 g/mol
Exact Mass347.05
IUPAC Name1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol
SMILESNn1c(S)ccc1-c1cc(-c2ccc(S)n2N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N5O2S2/c15-17-11(1-3-13(17)22)8-5-9(7-10(6-8)19(20)21)12-2-4-14(23)18(12)16/h1-7,22-23H,15-16H2
InChIKeyPESRNADOTJDBLJ-UHFFFAOYSA-N
XLogP2.54
TPSA105.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol?
The IUPAC name of 1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol (CID 171919201) is 1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol.
What is the SMILES notation for 1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol?
The canonical SMILES for 1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol is Nn1c(S)ccc1-c1cc(-c2ccc(S)n2N)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol?
The InChIKey is PESRNADOTJDBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S2/c15-17-11(1-3-13(17)22)8-5-9(7-10(6-8)19(20)21)12-2-4-14(23)18(12)16/h1-7,22-23H,15-16H2.
What are the key properties of 1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol?
1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol has a molecular weight of 347.43 g/mol, XLogP of 2.54, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol is sourced from PubChem (CID 171919201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).