[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C27H31NO5S — CID 55934855

IUPAC[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1c(C(=O)COC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)sc2ccccc12
InChIInChI=1S/C27H31NO5S/c1-15-20-4-2-3-5-23(20)34-24(15)22(30)14-33-25(31)21-9-19(29)13-28(21)26(32)27-10-16-6-17(11-27)8-18(7-16)12-27/h2-5,16-19,21,29H,6-14H2,1H3/t16?,17?,18?,19?,21-,27?/m0/s1
InChIKeyPPGNOURXEJQPHV-QOAIKYRRSA-N
MW481.61 g/mol
LogP4.11
Rot. Bonds5

About [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55934855) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55934855
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1c(C(=O)COC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)sc2ccccc12
InChIInChI=1S/C27H31NO5S/c1-15-20-4-2-3-5-23(20)34-24(15)22(30)14-33-25(31)21-9-19(29)13-28(21)26(32)27-10-16-6-17(11-27)8-18(7-16)12-27/h2-5,16-19,21,29H,6-14H2,1H3/t16?,17?,18?,19?,21-,27?/m0/s1
InChIKeyPPGNOURXEJQPHV-QOAIKYRRSA-N
XLogP4.11
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55934855) is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is Cc1c(C(=O)COC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)sc2ccccc12.
What is the InChIKey of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is PPGNOURXEJQPHV-QOAIKYRRSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-15-20-4-2-3-5-23(20)34-24(15)22(30)14-33-25(31)21-9-19(29)13-28(21)26(32)27-10-16-6-17(11-27)8-18(7-16)12-27/h2-5,16-19,21,29H,6-14H2,1H3/t16?,17?,18?,19?,21-,27?/m0/s1.
What are the key properties of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 481.61 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55934855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).