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YKXKXLHKJSKAPJ-UHFFFAOYSA-N

C18H20N6O4S2 — CID 50943863

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate
SMILESCC(=O)OCCc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H20N6O4S2/c1-10(25)28-7-6-12-9-20-18(14-4-5-16(29-14)30(19,26)27)22-17(12)21-15-8-13(23-24-15)11-2-3-11/h4-5,8-9,11H,2-3,6-7H2,1H3,(H2,19,26,27)(H2,20,21,22,23,24)
InChIKeyYKXKXLHKJSKAPJ-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.30
Rot. Bonds8

About YKXKXLHKJSKAPJ-UHFFFAOYSA-N

YKXKXLHKJSKAPJ-UHFFFAOYSA-N (PubChem CID 50943863) has the molecular formula C18H20N6O4S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate.

Molecular Properties

Compound NameYKXKXLHKJSKAPJ-UHFFFAOYSA-N
PubChem CID50943863
Molecular FormulaC18H20N6O4S2
Molecular Weight448.53 g/mol
Exact Mass448.10
IUPAC Name2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate
SMILESCC(=O)OCCc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H20N6O4S2/c1-10(25)28-7-6-12-9-20-18(14-4-5-16(29-14)30(19,26)27)22-17(12)21-15-8-13(23-24-15)11-2-3-11/h4-5,8-9,11H,2-3,6-7H2,1H3,(H2,19,26,27)(H2,20,21,22,23,24)
InChIKeyYKXKXLHKJSKAPJ-UHFFFAOYSA-N
XLogP2.30
TPSA152.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of YKXKXLHKJSKAPJ-UHFFFAOYSA-N?
The IUPAC name of YKXKXLHKJSKAPJ-UHFFFAOYSA-N (CID 50943863) is 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate.
What is the SMILES notation for YKXKXLHKJSKAPJ-UHFFFAOYSA-N?
The canonical SMILES for YKXKXLHKJSKAPJ-UHFFFAOYSA-N is CC(=O)OCCc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of YKXKXLHKJSKAPJ-UHFFFAOYSA-N?
The InChIKey is YKXKXLHKJSKAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S2/c1-10(25)28-7-6-12-9-20-18(14-4-5-16(29-14)30(19,26)27)22-17(12)21-15-8-13(23-24-15)11-2-3-11/h4-5,8-9,11H,2-3,6-7H2,1H3,(H2,19,26,27)(H2,20,21,22,23,24).
What are the key properties of YKXKXLHKJSKAPJ-UHFFFAOYSA-N?
YKXKXLHKJSKAPJ-UHFFFAOYSA-N has a molecular weight of 448.53 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for YKXKXLHKJSKAPJ-UHFFFAOYSA-N is sourced from PubChem (CID 50943863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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