5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid

C16H15N3O3S — CID 120685576

IUPAC5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)NCC2(Sc3ccccc3)CC2)cn1
InChIInChI=1S/C16H15N3O3S/c20-14(12-8-18-13(9-17-12)15(21)22)19-10-16(6-7-16)23-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,19,20)(H,21,22)
InChIKeyBMRLIYHBSVRWHN-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.23
Rot. Bonds6

About 5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid

5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120685576) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid
PubChem CID120685576
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)NCC2(Sc3ccccc3)CC2)cn1
InChIInChI=1S/C16H15N3O3S/c20-14(12-8-18-13(9-17-12)15(21)22)19-10-16(6-7-16)23-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,19,20)(H,21,22)
InChIKeyBMRLIYHBSVRWHN-UHFFFAOYSA-N
XLogP2.23
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid (CID 120685576) is 5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(C(=O)NCC2(Sc3ccccc3)CC2)cn1.
What is the InChIKey of 5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is BMRLIYHBSVRWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c20-14(12-8-18-13(9-17-12)15(21)22)19-10-16(6-7-16)23-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,19,20)(H,21,22).
What are the key properties of 5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120685576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).