[2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

C22H24N2O4S — CID 8550945

IUPAC[2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2ccc[nH]2)[C@@H](C)Cc2cccs2)cc1
InChIInChI=1S/C22H24N2O4S/c1-16(13-19-5-4-12-29-19)24(14-17-7-9-18(27-2)10-8-17)21(25)15-28-22(26)20-6-3-11-23-20/h3-12,16,23H,13-15H2,1-2H3/t16-/m0/s1
InChIKeyXKQVYGRIJBWKCD-INIZCTEOSA-N
MW412.51 g/mol
LogP3.90
Rot. Bonds9

About [2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

[2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8550945) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID8550945
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2ccc[nH]2)[C@@H](C)Cc2cccs2)cc1
InChIInChI=1S/C22H24N2O4S/c1-16(13-19-5-4-12-29-19)24(14-17-7-9-18(27-2)10-8-17)21(25)15-28-22(26)20-6-3-11-23-20/h3-12,16,23H,13-15H2,1-2H3/t16-/m0/s1
InChIKeyXKQVYGRIJBWKCD-INIZCTEOSA-N
XLogP3.90
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanophenoxy)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide
CID 9012728
N-[(4-methoxyphenyl)methyl]-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2R)-1-thiophen-2-ylpropan-2-yl]acetamide
CID 41218785
N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide
CID 8564779
N-[(4-methoxyphenyl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide
CID 33279598
5,6-dichloro-N-[(4-methoxyphenyl)methyl]-N-(1-thiophen-2-ylpropan-2-yl)pyridine-3-carboxamide
CID 16626042
N-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 42907866
1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658573
2-[(4-methoxyphenyl)methyl-(1-thiophen-2-ylpropan-2-yl)amino]-N-(propylcarbamoyl)acetamide
CID 24587570
[2-[benzyl(methyl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544093
N-[(4-methoxyphenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylpropan-2-yl)acetamide
CID 45355481
N-[(4-chlorophenyl)methyl]-3,3-dimethyl-N-[(2S)-1-thiophen-2-ylpropan-2-yl]butanamide
CID 2370945
4-[[2-[(4-methoxyphenyl)methyl-(1-thiophen-2-ylpropan-2-yl)amino]acetyl]amino]benzamide
CID 24564680

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 8550945) is [2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is COc1ccc(CN(C(=O)COC(=O)c2ccc[nH]2)[C@@H](C)Cc2cccs2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is XKQVYGRIJBWKCD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-16(13-19-5-4-12-29-19)24(14-17-7-9-18(27-2)10-8-17)21(25)15-28-22(26)20-6-3-11-23-20/h3-12,16,23H,13-15H2,1-2H3/t16-/m0/s1.
What are the key properties of [2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8550945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).