[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C18H20ClNO3S — CID 43032018

IUPAC[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESCC(C)C(C)NC(=O)COC(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C18H20ClNO3S/c1-11(2)12(3)20-16(21)10-23-17(22)9-8-15-18(19)13-6-4-5-7-14(13)24-15/h4-9,11-12H,10H2,1-3H3,(H,20,21)/b9-8+
InChIKeyNYIPRQUYHAOXAF-CMDGGOBGSA-N
MW365.88 g/mol
LogP4.27
Rot. Bonds6

About [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 43032018) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
PubChem CID43032018
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESCC(C)C(C)NC(=O)COC(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C18H20ClNO3S/c1-11(2)12(3)20-16(21)10-23-17(22)9-8-15-18(19)13-6-4-5-7-14(13)24-15/h4-9,11-12H,10H2,1-3H3,(H,20,21)/b9-8+
InChIKeyNYIPRQUYHAOXAF-CMDGGOBGSA-N
XLogP4.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721555
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721516
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8835306
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721460
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748301
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8835359
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721468
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867915
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 55423481
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748274
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748271
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721445

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 43032018) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is CC(C)C(C)NC(=O)COC(=O)/C=C/c1sc2ccccc2c1Cl.
What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The InChIKey is NYIPRQUYHAOXAF-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-11(2)12(3)20-16(21)10-23-17(22)9-8-15-18(19)13-6-4-5-7-14(13)24-15/h4-9,11-12H,10H2,1-3H3,(H,20,21)/b9-8+.
What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 365.88 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 43032018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).