methyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate

C14H16N4O3S — CID 124889142

IUPACmethyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(NC(=O)N[C@H]2CCc3cn[nH]c3C2)c1
InChIInChI=1S/C14H16N4O3S/c1-21-13(19)9-4-12(22-7-9)17-14(20)16-10-3-2-8-6-15-18-11(8)5-10/h4,6-7,10H,2-3,5H2,1H3,(H,15,18)(H2,16,17,20)/t10-/m0/s1
InChIKeyHEHWYLXUDNDFIO-JTQLQIEISA-N
MW320.37 g/mol
LogP1.94
Rot. Bonds3

About methyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate

methyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate (PubChem CID 124889142) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate
PubChem CID124889142
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Namemethyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(NC(=O)N[C@H]2CCc3cn[nH]c3C2)c1
InChIInChI=1S/C14H16N4O3S/c1-21-13(19)9-4-12(22-7-9)17-14(20)16-10-3-2-8-6-15-18-11(8)5-10/h4,6-7,10H,2-3,5H2,1H3,(H,15,18)(H2,16,17,20)/t10-/m0/s1
InChIKeyHEHWYLXUDNDFIO-JTQLQIEISA-N
XLogP1.94
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate (CID 124889142) is methyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate is COC(=O)c1csc(NC(=O)N[C@H]2CCc3cn[nH]c3C2)c1.
What is the InChIKey of methyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate?
The InChIKey is HEHWYLXUDNDFIO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-21-13(19)9-4-12(22-7-9)17-14(20)16-10-3-2-8-6-15-18-11(8)5-10/h4,6-7,10H,2-3,5H2,1H3,(H,15,18)(H2,16,17,20)/t10-/m0/s1.
What are the key properties of methyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate?
methyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]carbamoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 124889142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).