2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H11N5O3S — CID 5154259

IUPAC2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC#CC(=NNc1ccc([N+](=O)[O-])cc1)c1nc2sc3ccccc3c2c(=O)[nH]1
InChIInChI=1S/C19H11N5O3S/c1-2-14(23-22-11-7-9-12(10-8-11)24(26)27)17-20-18(25)16-13-5-3-4-6-15(13)28-19(16)21-17/h1,3-10,22H,(H,20,21,25)
InChIKeyBXFNEDHPAAVTNC-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.50
Rot. Bonds4

About 2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 5154259) has the molecular formula C19H11N5O3S and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID5154259
Molecular FormulaC19H11N5O3S
Molecular Weight389.40 g/mol
Exact Mass389.06
IUPAC Name2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC#CC(=NNc1ccc([N+](=O)[O-])cc1)c1nc2sc3ccccc3c2c(=O)[nH]1
InChIInChI=1S/C19H11N5O3S/c1-2-14(23-22-11-7-9-12(10-8-11)24(26)27)17-20-18(25)16-13-5-3-4-6-15(13)28-19(16)21-17/h1,3-10,22H,(H,20,21,25)
InChIKeyBXFNEDHPAAVTNC-UHFFFAOYSA-N
XLogP3.50
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 5154259) is 2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C#CC(=NNc1ccc([N+](=O)[O-])cc1)c1nc2sc3ccccc3c2c(=O)[nH]1.
What is the InChIKey of 2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BXFNEDHPAAVTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N5O3S/c1-2-14(23-22-11-7-9-12(10-8-11)24(26)27)17-20-18(25)16-13-5-3-4-6-15(13)28-19(16)21-17/h1,3-10,22H,(H,20,21,25).
What are the key properties of 2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 389.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5154259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).