2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide

C21H19N5OS — CID 4798796

IUPAC2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide
SMILESO=C(NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1-n1cccc1
InChIInChI=1S/C21H19N5OS/c27-20(14-7-1-3-9-16(14)26-11-5-6-12-26)25-24-19-18-15-8-2-4-10-17(15)28-21(18)23-13-22-19/h1,3,5-7,9,11-13H,2,4,8,10H2,(H,25,27)(H,22,23,24)
InChIKeyWZGHMCKRFSAMOC-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.12
Rot. Bonds4

About 2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide

2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide (PubChem CID 4798796) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide.

Molecular Properties

Compound Name2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide
PubChem CID4798796
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide
SMILESO=C(NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1-n1cccc1
InChIInChI=1S/C21H19N5OS/c27-20(14-7-1-3-9-16(14)26-11-5-6-12-26)25-24-19-18-15-8-2-4-10-17(15)28-21(18)23-13-22-19/h1,3,5-7,9,11-13H,2,4,8,10H2,(H,25,27)(H,22,23,24)
InChIKeyWZGHMCKRFSAMOC-UHFFFAOYSA-N
XLogP4.12
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide?
The IUPAC name of 2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide (CID 4798796) is 2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide.
What is the SMILES notation for 2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide?
The canonical SMILES for 2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide is O=C(NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1-n1cccc1.
What is the InChIKey of 2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide?
The InChIKey is WZGHMCKRFSAMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c27-20(14-7-1-3-9-16(14)26-11-5-6-12-26)25-24-19-18-15-8-2-4-10-17(15)28-21(18)23-13-22-19/h1,3,5-7,9,11-13H,2,4,8,10H2,(H,25,27)(H,22,23,24).
What are the key properties of 2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide?
2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide has a molecular weight of 389.48 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-yl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide is sourced from PubChem (CID 4798796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).