[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium

C21H28N3OS+ — CID 8834270

IUPAC[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCC[C@@H](C)c1ccc([C@@H]([NH2+]CC(=O)Nc2sccc2C#N)C(C)C)cc1
InChIInChI=1S/C21H27N3OS/c1-5-15(4)16-6-8-17(9-7-16)20(14(2)3)23-13-19(25)24-21-18(12-22)10-11-26-21/h6-11,14-15,20,23H,5,13H2,1-4H3,(H,24,25)/p+1/t15-,20+/m1/s1
InChIKeyMWYQNGBHMJWPJY-QRWLVFNGSA-O
MW370.54 g/mol
LogP4.03
Rot. Bonds8

About [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium

[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium (PubChem CID 8834270) has the molecular formula C21H28N3OS+ and a molecular weight of 370.54 g/mol. Its IUPAC name is [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
PubChem CID8834270
Molecular FormulaC21H28N3OS+
Molecular Weight370.54 g/mol
Exact Mass370.19
IUPAC Name[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCC[C@@H](C)c1ccc([C@@H]([NH2+]CC(=O)Nc2sccc2C#N)C(C)C)cc1
InChIInChI=1S/C21H27N3OS/c1-5-15(4)16-6-8-17(9-7-16)20(14(2)3)23-13-19(25)24-21-18(12-22)10-11-26-21/h6-11,14-15,20,23H,5,13H2,1-4H3,(H,24,25)/p+1/t15-,20+/m1/s1
InChIKeyMWYQNGBHMJWPJY-QRWLVFNGSA-O
XLogP4.03
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377129
2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
CID 8996651
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8834546
[2-(2-acetylhydrazinyl)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium
CID 8834429
[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 9263577
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8919655
[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 8834303
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 9377850
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8834577
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8834655
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133607
2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid
CID 60834541

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium (CID 8834270) is [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium is CC[C@@H](C)c1ccc([C@@H]([NH2+]CC(=O)Nc2sccc2C#N)C(C)C)cc1.
What is the InChIKey of [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium?
The InChIKey is MWYQNGBHMJWPJY-QRWLVFNGSA-O. The full InChI is InChI=1S/C21H27N3OS/c1-5-15(4)16-6-8-17(9-7-16)20(14(2)3)23-13-19(25)24-21-18(12-22)10-11-26-21/h6-11,14-15,20,23H,5,13H2,1-4H3,(H,24,25)/p+1/t15-,20+/m1/s1.
What are the key properties of [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium?
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium has a molecular weight of 370.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8834270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).