(3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid

C22H20N2O4S2 — CID 97354725

IUPAC(3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)C[C@H](CC(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1cccs1
InChIInChI=1S/C22H20N2O4S2/c25-20(11-15(12-21(26)27)18-3-1-9-29-18)23-16-6-5-14-7-8-24(17(14)13-16)22(28)19-4-2-10-30-19/h1-6,9-10,13,15H,7-8,11-12H2,(H,23,25)(H,26,27)/t15-/m0/s1
InChIKeyXYNJQBLDKJVZTQ-HNNXBMFYSA-N
MW440.55 g/mol
LogP4.60
Rot. Bonds7

About (3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid

(3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid (PubChem CID 97354725) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid
PubChem CID97354725
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Name(3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)C[C@H](CC(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1cccs1
InChIInChI=1S/C22H20N2O4S2/c25-20(11-15(12-21(26)27)18-3-1-9-29-18)23-16-6-5-14-7-8-24(17(14)13-16)22(28)19-4-2-10-30-19/h1-6,9-10,13,15H,7-8,11-12H2,(H,23,25)(H,26,27)/t15-/m0/s1
InChIKeyXYNJQBLDKJVZTQ-HNNXBMFYSA-N
XLogP4.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid with MolForge

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Related Compounds

(3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 97354721
N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 7517408
2-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]hydrazinylidene]propanedinitrile
CID 169339335
phenyl N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate
CID 7517433
[6-(propan-2-ylsulfamoylamino)-2,3-dihydroindol-1-yl]-thiophen-2-ylmethanone
CID 110623599
1-(oxan-4-yl)-3-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]urea
CID 110623601
N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]cyclohexanecarboxamide
CID 7517417
2-(3-methylphenoxy)-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]acetamide
CID 7517427
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)thiophene-2-carboxamide
CID 27557595
N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 27555225
[6-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,3-dihydroindol-1-yl]-thiophen-2-ylmethanone
CID 168583344
3-fluoro-4-methoxy-N-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]benzamide
CID 71806584

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid?
The IUPAC name of (3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid (CID 97354725) is (3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid.
What is the SMILES notation for (3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid?
The canonical SMILES for (3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid is O=C(O)C[C@H](CC(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1cccs1.
What is the InChIKey of (3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid?
The InChIKey is XYNJQBLDKJVZTQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c25-20(11-15(12-21(26)27)18-3-1-9-29-18)23-16-6-5-14-7-8-24(17(14)13-16)22(28)19-4-2-10-30-19/h1-6,9-10,13,15H,7-8,11-12H2,(H,23,25)(H,26,27)/t15-/m0/s1.
What are the key properties of (3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid?
(3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid has a molecular weight of 440.55 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 97354725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).