2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide

C19H19BrN2O3S — CID 55415747

IUPAC2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(/C=C/c1ccc(Br)s1)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C19H19BrN2O3S/c20-17-9-7-14(26-17)8-10-18(23)22-16-6-2-1-5-15(16)19(24)21-12-13-4-3-11-25-13/h1-2,5-10,13H,3-4,11-12H2,(H,21,24)(H,22,23)/b10-8+
InChIKeyCFKRFWGLZAVSLB-CSKARUKUSA-N
MW435.34 g/mol
LogP4.07
Rot. Bonds6

About 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide

2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 55415747) has the molecular formula C19H19BrN2O3S and a molecular weight of 435.34 g/mol. Its IUPAC name is 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID55415747
Molecular FormulaC19H19BrN2O3S
Molecular Weight435.34 g/mol
Exact Mass434.03
IUPAC Name2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(/C=C/c1ccc(Br)s1)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C19H19BrN2O3S/c20-17-9-7-14(26-17)8-10-18(23)22-16-6-2-1-5-15(16)19(24)21-12-13-4-3-11-25-13/h1-2,5-10,13H,3-4,11-12H2,(H,21,24)(H,22,23)/b10-8+
InChIKeyCFKRFWGLZAVSLB-CSKARUKUSA-N
XLogP4.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 54.07
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-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 51148126
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26254393
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40976161
2-[(2-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935365
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935572
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26724505
5-methyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 17467730
2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamoyl]benzoic acid
CID 7471264
2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46616574
2-[(4-fluorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7378690
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 134025055
2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46616572

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 55415747) is 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide is O=C(/C=C/c1ccc(Br)s1)Nc1ccccc1C(=O)NCC1CCCO1.
What is the InChIKey of 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is CFKRFWGLZAVSLB-CSKARUKUSA-N. The full InChI is InChI=1S/C19H19BrN2O3S/c20-17-9-7-14(26-17)8-10-18(23)22-16-6-2-1-5-15(16)19(24)21-12-13-4-3-11-25-13/h1-2,5-10,13H,3-4,11-12H2,(H,21,24)(H,22,23)/b10-8+.
What are the key properties of 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 435.34 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 55415747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).