methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate

C16H16N4O3S — CID 110196590

IUPACmethyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1[C@H]2CC[C@@H]1c1cncnc1C2
InChIInChI=1S/C16H16N4O3S/c1-23-15(21)14-11(4-5-24-14)19-16(22)20-9-2-3-13(20)10-7-17-8-18-12(10)6-9/h4-5,7-9,13H,2-3,6H2,1H3,(H,19,22)/t9-,13+/m0/s1
InChIKeyABLUDCHKAFFWRV-TVQRCGJNSA-N
MW344.40 g/mol
LogP2.62
Rot. Bonds2

About methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 110196590) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate
PubChem CID110196590
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Namemethyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1[C@H]2CC[C@@H]1c1cncnc1C2
InChIInChI=1S/C16H16N4O3S/c1-23-15(21)14-11(4-5-24-14)19-16(22)20-9-2-3-13(20)10-7-17-8-18-12(10)6-9/h4-5,7-9,13H,2-3,6H2,1H3,(H,19,22)/t9-,13+/m0/s1
InChIKeyABLUDCHKAFFWRV-TVQRCGJNSA-N
XLogP2.62
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate (CID 110196590) is methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)N1[C@H]2CC[C@@H]1c1cncnc1C2.
What is the InChIKey of methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is ABLUDCHKAFFWRV-TVQRCGJNSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-23-15(21)14-11(4-5-24-14)19-16(22)20-9-2-3-13(20)10-7-17-8-18-12(10)6-9/h4-5,7-9,13H,2-3,6H2,1H3,(H,19,22)/t9-,13+/m0/s1.
What are the key properties of methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 344.40 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 110196590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).