(5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C21H23N3O4S — CID 9155420

IUPAC(5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC[C@H]1CCc2sc(C(=O)NNC(=O)C[C@@H]3Oc4ccccc4NC3=O)cc2C1
InChIInChI=1S/C21H23N3O4S/c1-2-12-7-8-17-13(9-12)10-18(29-17)21(27)24-23-19(25)11-16-20(26)22-14-5-3-4-6-15(14)28-16/h3-6,10,12,16H,2,7-9,11H2,1H3,(H,22,26)(H,23,25)(H,24,27)/t12-,16-/m0/s1
InChIKeySPOLBNBFZGUNID-LRDDRELGSA-N
MW413.50 g/mol
LogP2.81
Rot. Bonds4

About (5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

(5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 9155420) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name(5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID9155420
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC[C@H]1CCc2sc(C(=O)NNC(=O)C[C@@H]3Oc4ccccc4NC3=O)cc2C1
InChIInChI=1S/C21H23N3O4S/c1-2-12-7-8-17-13(9-12)10-18(29-17)21(27)24-23-19(25)11-16-20(26)22-14-5-3-4-6-15(14)28-16/h3-6,10,12,16H,2,7-9,11H2,1H3,(H,22,26)(H,23,25)(H,24,27)/t12-,16-/m0/s1
InChIKeySPOLBNBFZGUNID-LRDDRELGSA-N
XLogP2.81
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of (5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 9155420) is (5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for (5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for (5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is CC[C@H]1CCc2sc(C(=O)NNC(=O)C[C@@H]3Oc4ccccc4NC3=O)cc2C1.
What is the InChIKey of (5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is SPOLBNBFZGUNID-LRDDRELGSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-2-12-7-8-17-13(9-12)10-18(29-17)21(27)24-23-19(25)11-16-20(26)22-14-5-3-4-6-15(14)28-16/h3-6,10,12,16H,2,7-9,11H2,1H3,(H,22,26)(H,23,25)(H,24,27)/t12-,16-/m0/s1.
What are the key properties of (5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
(5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 413.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 9155420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).