butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium

C19H25N2O3S+ — CID 5012648

IUPACbutan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[NH2+]C(C)CC
InChIInChI=1S/C19H24N2O3S/c1-4-13(3)20-11-16(22)21-18-17(19(23)24-5-2)15(12-25-18)14-9-7-6-8-10-14/h6-10,12-13,20H,4-5,11H2,1-3H3,(H,21,22)/p+1
InChIKeyPCDRHHAPBGIIDH-UHFFFAOYSA-O
MW361.49 g/mol
LogP2.89
Rot. Bonds8

About butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium

butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium (PubChem CID 5012648) has the molecular formula C19H25N2O3S+ and a molecular weight of 361.49 g/mol. Its IUPAC name is butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Namebutan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
PubChem CID5012648
Molecular FormulaC19H25N2O3S+
Molecular Weight361.49 g/mol
Exact Mass361.16
IUPAC Namebutan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[NH2+]C(C)CC
InChIInChI=1S/C19H24N2O3S/c1-4-13(3)20-11-16(22)21-18-17(19(23)24-5-2)15(12-25-18)14-9-7-6-8-10-14/h6-10,12-13,20H,4-5,11H2,1-3H3,(H,21,22)/p+1
InChIKeyPCDRHHAPBGIIDH-UHFFFAOYSA-O
XLogP2.89
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7673650
[(2R)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097675
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
[(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium
CID 7987122
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8826819

Frequently Asked Questions

What is the IUPAC name of butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium?
The IUPAC name of butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium (CID 5012648) is butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium?
The canonical SMILES for butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[NH2+]C(C)CC.
What is the InChIKey of butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium?
The InChIKey is PCDRHHAPBGIIDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N2O3S/c1-4-13(3)20-11-16(22)21-18-17(19(23)24-5-2)15(12-25-18)14-9-7-6-8-10-14/h6-10,12-13,20H,4-5,11H2,1-3H3,(H,21,22)/p+1.
What are the key properties of butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium?
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium has a molecular weight of 361.49 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 5012648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).