propan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate

C22H26N2O3S — CID 95055533

IUPACpropan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCC(C)OC(=O)c1cc2ccsc2n1CC(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C22H26N2O3S/c1-15(2)27-22(26)19-13-18-11-12-28-21(18)24(19)14-20(25)23-16(3)9-10-17-7-5-4-6-8-17/h4-8,11-13,15-16H,9-10,14H2,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyZZVJRBSVJHMPOZ-INIZCTEOSA-N
MW398.53 g/mol
LogP4.41
Rot. Bonds8

About propan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate

propan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 95055533) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is propan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID95055533
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Namepropan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCC(C)OC(=O)c1cc2ccsc2n1CC(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C22H26N2O3S/c1-15(2)27-22(26)19-13-18-11-12-28-21(18)24(19)14-20(25)23-16(3)9-10-17-7-5-4-6-8-17/h4-8,11-13,15-16H,9-10,14H2,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyZZVJRBSVJHMPOZ-INIZCTEOSA-N
XLogP4.41
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53024504
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate
CID 2355591
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 16606244
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 46923002
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
2-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95100278
2-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 95100279
1-phenyl-N-[(2S)-4-phenylbutan-2-yl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7249590
N-(4-phenylbutan-2-yl)-2-(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)acetamide
CID 50768186
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
N-(4-phenylbutan-2-yl)-2-sulfanylacetamide
CID 60650069

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of propan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate (CID 95055533) is propan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for propan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate is CC(C)OC(=O)c1cc2ccsc2n1CC(=O)N[C@@H](C)CCc1ccccc1.
What is the InChIKey of propan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is ZZVJRBSVJHMPOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15(2)27-22(26)19-13-18-11-12-28-21(18)24(19)14-20(25)23-16(3)9-10-17-7-5-4-6-8-17/h4-8,11-13,15-16H,9-10,14H2,1-3H3,(H,23,25)/t16-/m0/s1.
What are the key properties of propan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate?
propan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 398.53 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 95055533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).