N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide

C17H16BrN3O3S — CID 72692271

IUPACN,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide
SMILESNC(=O)CN(CC(N)=O)C(=O)C=Cc1ccc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C17H16BrN3O3S/c18-12-3-1-11(2-4-12)14-7-5-13(25-14)6-8-17(24)21(9-15(19)22)10-16(20)23/h1-8H,9-10H2,(H2,19,22)(H2,20,23)
InChIKeySFFIOSPAJZYRPO-UHFFFAOYSA-N
MW422.30 g/mol
LogP1.99
Rot. Bonds7

About N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide

N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide (PubChem CID 72692271) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide
PubChem CID72692271
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC NameN,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide
SMILESNC(=O)CN(CC(N)=O)C(=O)C=Cc1ccc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C17H16BrN3O3S/c18-12-3-1-11(2-4-12)14-7-5-13(25-14)6-8-17(24)21(9-15(19)22)10-16(20)23/h1-8H,9-10H2,(H2,19,22)(H2,20,23)
InChIKeySFFIOSPAJZYRPO-UHFFFAOYSA-N
XLogP1.99
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide (CID 72692271) is N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide is NC(=O)CN(CC(N)=O)C(=O)C=Cc1ccc(-c2ccc(Br)cc2)s1.
What is the InChIKey of N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is SFFIOSPAJZYRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c18-12-3-1-11(2-4-12)14-7-5-13(25-14)6-8-17(24)21(9-15(19)22)10-16(20)23/h1-8H,9-10H2,(H2,19,22)(H2,20,23).
What are the key properties of N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide?
N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 422.30 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 72692271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).