methyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate

C14H16N2O4S2 — CID 95299833

IUPACmethyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3[C@@H]2C)s1
InChIInChI=1S/C14H16N2O4S2/c1-10-11-4-3-7-15(11)8-9-16(10)22(18,19)13-6-5-12(21-13)14(17)20-2/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyCJVIDMHVQBPBFQ-JTQLQIEISA-N
MW340.43 g/mol
LogP2.10
Rot. Bonds3

About methyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate

methyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate (PubChem CID 95299833) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is methyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate
PubChem CID95299833
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Namemethyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3[C@@H]2C)s1
InChIInChI=1S/C14H16N2O4S2/c1-10-11-4-3-7-15(11)8-9-16(10)22(18,19)13-6-5-12(21-13)14(17)20-2/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyCJVIDMHVQBPBFQ-JTQLQIEISA-N
XLogP2.10
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate (CID 95299833) is methyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3[C@@H]2C)s1.
What is the InChIKey of methyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate?
The InChIKey is CJVIDMHVQBPBFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-10-11-4-3-7-15(11)8-9-16(10)22(18,19)13-6-5-12(21-13)14(17)20-2/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate?
methyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate has a molecular weight of 340.43 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate is sourced from PubChem (CID 95299833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).