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

C17H15N3O3S2 — CID 134823462

IUPAC3-[(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1C(=O)NC(SCc2cccc(C(=O)O)c2)NC1c1ccsc1
InChIInChI=1S/C17H15N3O3S2/c18-7-13-14(12-4-5-24-9-12)19-17(20-15(13)21)25-8-10-2-1-3-11(6-10)16(22)23/h1-6,9,13-14,17,19H,8H2,(H,20,21)(H,22,23)
InChIKeyBDXUTFCHUXMHGS-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.56
Rot. Bonds5

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

3-[(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 134823462) 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-3-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
PubChem CID134823462
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name3-[(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1C(=O)NC(SCc2cccc(C(=O)O)c2)NC1c1ccsc1
InChIInChI=1S/C17H15N3O3S2/c18-7-13-14(12-4-5-24-9-12)19-17(20-15(13)21)25-8-10-2-1-3-11(6-10)16(22)23/h1-6,9,13-14,17,19H,8H2,(H,20,21)(H,22,23)
InChIKeyBDXUTFCHUXMHGS-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

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

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Launch Full Analysis

Related Compounds

2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid
CID 162675726
4-[(5-Cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 73297622
3-[(5-Cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 78451229
3-[(5-Cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823463
3-[(5-Cyano-4-cyclohexyl-6-oxo-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823465
3-[(5-Bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823469
3-[(4-Oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823472
3-[(4-Oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823473
2-[3-[(5-Cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid
CID 134823475
3-[(3-Cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid
CID 169429158
3-[(3-Cyano-6-oxo-4-thiophen-3-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid
CID 169429171
2-[2-[(2-Methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]sulfanylbenzoic acid
CID 17517953

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid (CID 134823462) is 3-[(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid is N#CC1C(=O)NC(SCc2cccc(C(=O)O)c2)NC1c1ccsc1.
What is the InChIKey of 3-[(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is BDXUTFCHUXMHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c18-7-13-14(12-4-5-24-9-12)19-17(20-15(13)21)25-8-10-2-1-3-11(6-10)16(22)23/h1-6,9,13-14,17,19H,8H2,(H,20,21)(H,22,23).
What are the key properties of 3-[(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
3-[(5-cyano-4-oxo-6-thiophen-3-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-3-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 134823462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).