(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide

C16H16N2O3S — CID 78810129

IUPAC(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccccc2SCC(N)=O)o1
InChIInChI=1S/C16H16N2O3S/c1-11-6-7-12(21-11)8-9-16(20)18-13-4-2-3-5-14(13)22-10-15(17)19/h2-9H,10H2,1H3,(H2,17,19)(H,18,20)/b9-8+
InChIKeyBSKMBCCOJBQPQD-CMDGGOBGSA-N
MW316.38 g/mol
LogP2.82
Rot. Bonds6

About (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide

(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 78810129) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID78810129
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccccc2SCC(N)=O)o1
InChIInChI=1S/C16H16N2O3S/c1-11-6-7-12(21-11)8-9-16(20)18-13-4-2-3-5-14(13)22-10-15(17)19/h2-9H,10H2,1H3,(H2,17,19)(H,18,20)/b9-8+
InChIKeyBSKMBCCOJBQPQD-CMDGGOBGSA-N
XLogP2.82
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-methylfuran-2-yl)-N-[2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 1291262
(E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
CID 54868379
(E)-3-(5-methylfuran-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 897086
N-(2-benzylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 71904712
(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 46636723
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-N-prop-2-enylbenzamide
CID 18158409
(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 60607360
N-(2-chloro-3-pyridinyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4988689
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide
CID 54925110
(E)-N-[2-(dimethylamino)-3-pyridinyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 47234593
3-(5-methylfuran-2-yl)-N-quinolin-8-ylprop-2-enamide
CID 721179
3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 76856320

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 78810129) is (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2ccccc2SCC(N)=O)o1.
What is the InChIKey of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is BSKMBCCOJBQPQD-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-11-6-7-12(21-11)8-9-16(20)18-13-4-2-3-5-14(13)22-10-15(17)19/h2-9H,10H2,1H3,(H2,17,19)(H,18,20)/b9-8+.
What are the key properties of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 316.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 78810129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).