2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine

C18H23N5OS2 — CID 130358479

IUPAC2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine
SMILESC=C(N)c1sc(C#Cc2cnn(C3CCN(S(C)=O)CC3)c2)cc1NC
InChIInChI=1S/C18H23N5OS2/c1-13(19)18-17(20-2)10-16(25-18)5-4-14-11-21-23(12-14)15-6-8-22(9-7-15)26(3)24/h10-12,15,20H,1,6-9,19H2,2-3H3
InChIKeyICMPEPSIIRRRFI-UHFFFAOYSA-N
MW389.55 g/mol
LogP2.25
Rot. Bonds4

About 2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine

2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine (PubChem CID 130358479) has the molecular formula C18H23N5OS2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine.

Molecular Properties

Compound Name2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine
PubChem CID130358479
Molecular FormulaC18H23N5OS2
Molecular Weight389.55 g/mol
Exact Mass389.13
IUPAC Name2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine
SMILESC=C(N)c1sc(C#Cc2cnn(C3CCN(S(C)=O)CC3)c2)cc1NC
InChIInChI=1S/C18H23N5OS2/c1-13(19)18-17(20-2)10-16(25-18)5-4-14-11-21-23(12-14)15-6-8-22(9-7-15)26(3)24/h10-12,15,20H,1,6-9,19H2,2-3H3
InChIKeyICMPEPSIIRRRFI-UHFFFAOYSA-N
XLogP2.25
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine?
The IUPAC name of 2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine (CID 130358479) is 2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine.
What is the SMILES notation for 2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine?
The canonical SMILES for 2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine is C=C(N)c1sc(C#Cc2cnn(C3CCN(S(C)=O)CC3)c2)cc1NC.
What is the InChIKey of 2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine?
The InChIKey is ICMPEPSIIRRRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS2/c1-13(19)18-17(20-2)10-16(25-18)5-4-14-11-21-23(12-14)15-6-8-22(9-7-15)26(3)24/h10-12,15,20H,1,6-9,19H2,2-3H3.
What are the key properties of 2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine?
2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine has a molecular weight of 389.55 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethenyl)-N-methyl-5-[2-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophen-3-amine is sourced from PubChem (CID 130358479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).