(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide

C19H21ClN2O2S — CID 36804855

IUPAC(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide
SMILESCC(C)(C)NC(=O)CNC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C19H21ClN2O2S/c1-19(2,3)22-18(24)12-21-17(23)11-9-15-8-10-16(25-15)13-4-6-14(20)7-5-13/h4-11H,12H2,1-3H3,(H,21,23)(H,22,24)/b11-9+
InChIKeyYRHZQIRRRSQDNJ-PKNBQFBNSA-N
MW376.91 g/mol
LogP4.11
Rot. Bonds5

About (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide

(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide (PubChem CID 36804855) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide
PubChem CID36804855
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide
SMILESCC(C)(C)NC(=O)CNC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C19H21ClN2O2S/c1-19(2,3)22-18(24)12-21-17(23)11-9-15-8-10-16(25-15)13-4-6-14(20)7-5-13/h4-11H,12H2,1-3H3,(H,21,23)(H,22,24)/b11-9+
InChIKeyYRHZQIRRRSQDNJ-PKNBQFBNSA-N
XLogP4.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide (CID 36804855) is (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide is CC(C)(C)NC(=O)CNC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is YRHZQIRRRSQDNJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-19(2,3)22-18(24)12-21-17(23)11-9-15-8-10-16(25-15)13-4-6-14(20)7-5-13/h4-11H,12H2,1-3H3,(H,21,23)(H,22,24)/b11-9+.
What are the key properties of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide?
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 376.91 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 36804855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).