3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid

C17H15N3O3S2 — CID 134823463

IUPAC3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1C(=O)NC(SCc2cccc(C(=O)O)c2)NC1c1cccs1
InChIInChI=1S/C17H15N3O3S2/c18-8-12-14(13-5-2-6-24-13)19-17(20-15(12)21)25-9-10-3-1-4-11(7-10)16(22)23/h1-7,12,14,17,19H,9H2,(H,20,21)(H,22,23)
InChIKeyKDYUCAIDOXOPNA-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.56
Rot. Bonds5

About 3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid

3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 134823463) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
PubChem CID134823463
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1C(=O)NC(SCc2cccc(C(=O)O)c2)NC1c1cccs1
InChIInChI=1S/C17H15N3O3S2/c18-8-12-14(13-5-2-6-24-13)19-17(20-15(12)21)25-9-10-3-1-4-11(7-10)16(22)23/h1-7,12,14,17,19H,9H2,(H,20,21)(H,22,23)
InChIKeyKDYUCAIDOXOPNA-UHFFFAOYSA-N
XLogP2.56
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid (CID 134823463) is 3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid is N#CC1C(=O)NC(SCc2cccc(C(=O)O)c2)NC1c1cccs1.
What is the InChIKey of 3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is KDYUCAIDOXOPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c18-8-12-14(13-5-2-6-24-13)19-17(20-15(12)21)25-9-10-3-1-4-11(7-10)16(22)23/h1-7,12,14,17,19H,9H2,(H,20,21)(H,22,23).
What are the key properties of 3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 373.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 134823463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).