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ODECJUTVBHFTNJ-UHFFFAOYSA-N

C16H16N6O2S2 — CID 50943775

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

IUPAC5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethenylpyrimidin-2-yl]thiophene-2-sulfonamide
SMILESC=Cc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C16H16N6O2S2/c1-2-9-8-18-16(12-5-6-14(25-12)26(17,23)24)20-15(9)19-13-7-11(21-22-13)10-3-4-10/h2,5-8,10H,1,3-4H2,(H2,17,23,24)(H2,18,19,20,21,22)
InChIKeyODECJUTVBHFTNJ-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.84
Rot. Bonds6

About ODECJUTVBHFTNJ-UHFFFAOYSA-N

ODECJUTVBHFTNJ-UHFFFAOYSA-N (PubChem CID 50943775) has the molecular formula C16H16N6O2S2 and a molecular weight of 388.48 g/mol. Its IUPAC name is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethenylpyrimidin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameODECJUTVBHFTNJ-UHFFFAOYSA-N
PubChem CID50943775
Molecular FormulaC16H16N6O2S2
Molecular Weight388.48 g/mol
Exact Mass388.08
IUPAC Name5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethenylpyrimidin-2-yl]thiophene-2-sulfonamide
SMILESC=Cc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C16H16N6O2S2/c1-2-9-8-18-16(12-5-6-14(25-12)26(17,23)24)20-15(9)19-13-7-11(21-22-13)10-3-4-10/h2,5-8,10H,1,3-4H2,(H2,17,23,24)(H2,18,19,20,21,22)
InChIKeyODECJUTVBHFTNJ-UHFFFAOYSA-N
XLogP2.84
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ODECJUTVBHFTNJ-UHFFFAOYSA-N?
The IUPAC name of ODECJUTVBHFTNJ-UHFFFAOYSA-N (CID 50943775) is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethenylpyrimidin-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for ODECJUTVBHFTNJ-UHFFFAOYSA-N?
The canonical SMILES for ODECJUTVBHFTNJ-UHFFFAOYSA-N is C=Cc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of ODECJUTVBHFTNJ-UHFFFAOYSA-N?
The InChIKey is ODECJUTVBHFTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S2/c1-2-9-8-18-16(12-5-6-14(25-12)26(17,23)24)20-15(9)19-13-7-11(21-22-13)10-3-4-10/h2,5-8,10H,1,3-4H2,(H2,17,23,24)(H2,18,19,20,21,22).
What are the key properties of ODECJUTVBHFTNJ-UHFFFAOYSA-N?
ODECJUTVBHFTNJ-UHFFFAOYSA-N has a molecular weight of 388.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ODECJUTVBHFTNJ-UHFFFAOYSA-N is sourced from PubChem (CID 50943775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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