[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C22H26N2O4S — CID 7363668

IUPAC[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1cc2c(s1)CC[C@H](CC)C2)c1ccccc1
InChIInChI=1S/C22H26N2O4S/c1-3-14-10-11-17-16(12-14)13-18(29-17)21(26)28-19(15-8-6-5-7-9-15)20(25)24-22(27)23-4-2/h5-9,13-14,19H,3-4,10-12H2,1-2H3,(H2,23,24,25,27)/t14-,19-/m0/s1
InChIKeyNAQRDGRXMFTVCN-LIRRHRJNSA-N
MW414.53 g/mol
LogP4.01
Rot. Bonds6

About [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7363668) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7363668
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1cc2c(s1)CC[C@H](CC)C2)c1ccccc1
InChIInChI=1S/C22H26N2O4S/c1-3-14-10-11-17-16(12-14)13-18(29-17)21(26)28-19(15-8-6-5-7-9-15)20(25)24-22(27)23-4-2/h5-9,13-14,19H,3-4,10-12H2,1-2H3,(H2,23,24,25,27)/t14-,19-/m0/s1
InChIKeyNAQRDGRXMFTVCN-LIRRHRJNSA-N
XLogP4.01
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8951209
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8954270
(5S)-N-benzhydryl-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7930963
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878447
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 8708894
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010623
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363655
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] propanoate
CID 7851438
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 135782839
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8951150
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
CID 41226602
[2-(tert-butylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2668453

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7363668) is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCNC(=O)NC(=O)[C@@H](OC(=O)c1cc2c(s1)CC[C@H](CC)C2)c1ccccc1.
What is the InChIKey of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is NAQRDGRXMFTVCN-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-3-14-10-11-17-16(12-14)13-18(29-17)21(26)28-19(15-8-6-5-7-9-15)20(25)24-22(27)23-4-2/h5-9,13-14,19H,3-4,10-12H2,1-2H3,(H2,23,24,25,27)/t14-,19-/m0/s1.
What are the key properties of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7363668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).