methyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate

C18H20N2O5S2 — CID 27422335

IUPACmethyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)[C@@H]1CCCN1S(C)(=O)=O
InChIInChI=1S/C18H20N2O5S2/c1-25-18(22)16-13(11-15(26-16)12-7-4-3-5-8-12)19-17(21)14-9-6-10-20(14)27(2,23)24/h3-5,7-8,11,14H,6,9-10H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyLMQXJEPHIGVRCM-AWEZNQCLSA-N
MW408.50 g/mol
LogP2.56
Rot. Bonds5

About methyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate

methyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 27422335) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID27422335
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Namemethyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)[C@@H]1CCCN1S(C)(=O)=O
InChIInChI=1S/C18H20N2O5S2/c1-25-18(22)16-13(11-15(26-16)12-7-4-3-5-8-12)19-17(21)14-9-6-10-20(14)27(2,23)24/h3-5,7-8,11,14H,6,9-10H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyLMQXJEPHIGVRCM-AWEZNQCLSA-N
XLogP2.56
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate (CID 27422335) is methyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1NC(=O)[C@@H]1CCCN1S(C)(=O)=O.
What is the InChIKey of methyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is LMQXJEPHIGVRCM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-25-18(22)16-13(11-15(26-16)12-7-4-3-5-8-12)19-17(21)14-9-6-10-20(14)27(2,23)24/h3-5,7-8,11,14H,6,9-10H2,1-2H3,(H,19,21)/t14-/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate?
methyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 27422335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).