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

C18H17N3O3S2 — CID 134823475

IUPAC2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid
SMILESN#CC1C(=O)NC(SCc2cccc(CC(=O)O)c2)NC1c1cccs1
InChIInChI=1S/C18H17N3O3S2/c19-9-13-16(14-5-2-6-25-14)20-18(21-17(13)24)26-10-12-4-1-3-11(7-12)8-15(22)23/h1-7,13,16,18,20H,8,10H2,(H,21,24)(H,22,23)
InChIKeyINQXAWIPNHKWKX-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.49
Rot. Bonds6

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

2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 134823475) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid
PubChem CID134823475
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid
SMILESN#CC1C(=O)NC(SCc2cccc(CC(=O)O)c2)NC1c1cccs1
InChIInChI=1S/C18H17N3O3S2/c19-9-13-16(14-5-2-6-25-14)20-18(21-17(13)24)26-10-12-4-1-3-11(7-12)8-15(22)23/h1-7,13,16,18,20H,8,10H2,(H,21,24)(H,22,23)
InChIKeyINQXAWIPNHKWKX-UHFFFAOYSA-N
XLogP2.49
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid (CID 134823475) is 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid is N#CC1C(=O)NC(SCc2cccc(CC(=O)O)c2)NC1c1cccs1.
What is the InChIKey of 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is INQXAWIPNHKWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c19-9-13-16(14-5-2-6-25-14)20-18(21-17(13)24)26-10-12-4-1-3-11(7-12)8-15(22)23/h1-7,13,16,18,20H,8,10H2,(H,21,24)(H,22,23).
What are the key properties of 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid?
2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 387.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 134823475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).